Submission Details

Molecule(s):
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-1

O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1

Cc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1C

MAR-TRE-b77b7921-2

Cc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1C

CSc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-b77b7921-3

CSc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

CCc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-b77b7921-4

CCc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-b77b7921-5

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(Cl)cc1

O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-6

O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-b77b7921-8

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1

Nc1ccccc1CCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-b77b7921-9

Nc1ccccc1CCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

COc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-b77b7921-10

COc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11

Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-12

O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2

O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

MAR-TRE-b77b7921-13

O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-14

O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2

COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-b77b7921-15

COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

Cc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-16

Cc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccnc3)cc2NC1=O

MAR-TRE-b77b7921-17

C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccnc3)cc2NC1=O

COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cn1

MAR-TRE-b77b7921-18

COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cn1

COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

MAR-TRE-b77b7921-19

COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc32)cc1

MAR-TRE-b77b7921-20

Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc32)cc1

COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(F)c3)c2=O)cc1OC

MAR-TRE-b77b7921-21

COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(F)c3)c2=O)cc1OC

CCc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-22

CCc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

Cc1ccc(C)c(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

MAR-TRE-b77b7921-23

Cc1ccc(C)c(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC

MAR-TRE-b77b7921-24

COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC

O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-b77b7921-25

O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCCc1ccccc1

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccs1

MAR-TRE-b77b7921-26

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccs1

O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-b77b7921-27

O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1F

O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-b77b7921-28

O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl

Cc1ccccc1CNC(=O)Cn1c(=O)c2nncn2c2ncccc21

MAR-TRE-b77b7921-29

Cc1ccccc1CNC(=O)Cn1c(=O)c2nncn2c2ncccc21

NC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCCCC1

MAR-TRE-b77b7921-30

NC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCCCC1

COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3Cl)c2=O)cc1OC

MAR-TRE-b77b7921-31

COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3Cl)c2=O)cc1OC

O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-32

O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1cccnc1

O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33

O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

O=C(NCc1ccc([C@H](O)c2cccs2)s1)C(=O)Nc1cccnc1

MAR-TRE-b77b7921-34

O=C(NCc1ccc([C@H](O)c2cccs2)s1)C(=O)Nc1cccnc1

CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-b77b7921-35

CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-b77b7921-36

CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-37

O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccc2c(c1)OCO2

O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCc2ccccc21

MAR-TRE-b77b7921-38

O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCc2ccccc21

3-aminopyridine-like Check Availability on Manifold View
Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39

Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

3-aminopyridine-like Check Availability on Manifold View
C[C@H]1Cc2cc(S(=O)(=O)N(C)CC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-40

C[C@H]1Cc2cc(S(=O)(=O)N(C)CC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-41

O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1cccnc1

COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1

MAR-TRE-b77b7921-42

COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1Cl

MAR-TRE-b77b7921-43

O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1Cl

Cc1ccc(-c2ccccc2NC(=O)Cn2c(=O)n(Cc3cccs3)c3ncccc32)o1

MAR-TRE-b77b7921-44

Cc1ccc(-c2ccccc2NC(=O)Cn2c(=O)n(Cc3cccs3)c3ncccc32)o1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1

MAR-TRE-b77b7921-45

Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1

O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-46

O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1

COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47

COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

3-aminopyridine-like Check Availability on Manifold View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-48

COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-49

O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1cccnc1

O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccncc1

MAR-TRE-b77b7921-50

O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccncc1

O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-51

O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccccn1

CN1C(=O)N(CC(=O)Nc2cccnc2)C(=O)C12CCCCC2

MAR-TRE-b77b7921-52

CN1C(=O)N(CC(=O)Nc2cccnc2)C(=O)C12CCCCC2

O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53

O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CCc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-b77b7921-54

CCc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

MAR-TRE-b77b7921-55

COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)c1ccccc1

MAR-TRE-b77b7921-56

O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)c1ccccc1

COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1

MAR-TRE-b77b7921-57

COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-b77b7921-58

O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccccc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-b77b7921-59

O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCC1CCCCC1

COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)c1

MAR-TRE-b77b7921-60

COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1nnc2c(=O)n(CC(=O)NCCC3=CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-61

Cc1nnc2c(=O)n(CC(=O)NCCC3=CCCCC3)c3cccnc3n12

O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-62

O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccccn1

Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cn1

MAR-TRE-b77b7921-63

Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cn1

O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-64

O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

COc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)c1

MAR-TRE-b77b7921-65

COc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)c1

3-aminopyridine-like Check Availability on Manifold View
C[C@H]1Cc2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-66

C[C@H]1Cc2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

MAR-TRE-b77b7921-67

CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-68

COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)N1CCN(c2ccccc2)CC1

MAR-TRE-b77b7921-69

O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)N1CCN(c2ccccc2)CC1

O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O

MAR-TRE-b77b7921-70

O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O

N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-71

N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(N)nc3)CCC(=O)N2C)cc1

MAR-TRE-b77b7921-72

COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(N)nc3)CCC(=O)N2C)cc1

CN(C)c1cccc(C(=O)Nc2cccnc2SCCN2CCCCC2)c1

MAR-TRE-b77b7921-73

CN(C)c1cccc(C(=O)Nc2cccnc2SCCN2CCCCC2)c1

O=C(CCC1CCNCC1)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-74

O=C(CCC1CCNCC1)NCC(=O)Nc1cccnc1

O=C(C[C@@H]1CSCCN1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-b77b7921-75

O=C(C[C@@H]1CSCCN1)Nc1ccc(NC(=O)C2CC2)nc1

3-aminopyridine-like Check Availability on Manifold View
O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-76

O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1

C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

MAR-TRE-b77b7921-77

C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccnc1

MAR-TRE-b77b7921-78

O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccnc1

O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-79

O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2

N[C@@H]1CCC[C@@H]1CC(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-80

N[C@@H]1CCC[C@@H]1CC(=O)NCCC(=O)Nc1cccnc1

O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1cccnc1

MAR-TRE-b77b7921-81

O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1cccnc1

COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1

MAR-TRE-b77b7921-82

COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1

3-aminopyridine-like Check Availability on Manifold View
C[C@H]1Cc2cc(S(=O)(=O)NCCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-83

C[C@H]1Cc2cc(S(=O)(=O)NCCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)Nc1ccccc1F

MAR-TRE-b77b7921-84

O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)Nc1ccccc1F

3-aminopyridine-like Check Availability on Manifold View
COc1ccc(C2(C(=O)Nc3cccnc3)CCOCC2)cc1

MAR-TRE-b77b7921-85

COc1ccc(C2(C(=O)Nc3cccnc3)CCOCC2)cc1

3-aminopyridine-like Check Availability on Manifold View
O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-86

O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccccn1

O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cc(Br)cs1

MAR-TRE-b77b7921-87

O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cc(Br)cs1

O=C(NC[C@@H](O)c1csc2ccccc12)C(=O)Nc1cccnc1

MAR-TRE-b77b7921-88

O=C(NC[C@@H](O)c1csc2ccccc12)C(=O)Nc1cccnc1

COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89

COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

CCc1cccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-b77b7921-90

CCc1cccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

3-aminopyridine-like Check Availability on Manifold View
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91

O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

CC(=O)Nc1ccc(-n2cnc(C(=O)NCCC3=CCCCC3)c2)nc1

MAR-TRE-b77b7921-92

CC(=O)Nc1ccc(-n2cnc(C(=O)NCCC3=CCCCC3)c2)nc1

Cc1nnc2c(=O)n(CC(=O)NC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-93

Cc1nnc2c(=O)n(CC(=O)NC3CCCCC3)c3cccnc3n12

C[C@@H](c1ccccc1)n1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-b77b7921-94

C[C@@H](c1ccccc1)n1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCC(C)CC3)c2)nc1

MAR-TRE-b77b7921-95

CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCC(C)CC3)c2)nc1

N[C@@H]1CCC[C@@H]1CC(=O)N1CC(=O)Nc2cnccc21

MAR-TRE-b77b7921-96

N[C@@H]1CCC[C@@H]1CC(=O)N1CC(=O)Nc2cnccc21

N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-b77b7921-97

N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

MAR-TRE-b77b7921-98

COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

MAR-TRE-b77b7921-99

Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

C[C@@H](NC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21)c1ccccn1

MAR-TRE-b77b7921-100

C[C@@H](NC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21)c1ccccn1


Design Rationale:

The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren.com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 8 of 10.

Other Notes:

SD files of the docked molecules are available.

Discussion: