Submission Details

Molecule(s):
Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1

NJA-MAN-b8640440-1
Duplicate of:
NJA-MAN-b9fb953f-10

Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1

Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12

NJA-MAN-b8640440-2

Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12

O=C1CN(C(=O)CSc2ccc3c(c2)CCC3)C2(CCCCC2)C(=O)N1

NJA-MAN-b8640440-3

O=C1CN(C(=O)CSc2ccc3c(c2)CCC3)C2(CCCCC2)C(=O)N1

CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

NJA-MAN-b8640440-4

CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-5

O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

CNC(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-7

CNC(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-8

CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-9

NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-10

NC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(CCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-11

O=C(CSc1ccccn1)N(CCCO)C1CCS(=O)(=O)C1

CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-12

CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-13

O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-14

O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-15

O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1

NJA-MAN-b8640440-16

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1

O=C(CSc1ccccn1)N(CC1(O)CC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-17

O=C(CSc1ccccn1)N(CC1(O)CC1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18

O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

NJA-MAN-b8640440-19

CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

O=C(CSc1ccccn1)N(CC1CCO1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-20

O=C(CSc1ccccn1)N(CC1CCO1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1

NJA-MAN-b8640440-21

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCCO1

NJA-MAN-b8640440-22

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCCO1

COC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)CC1

NJA-MAN-b8640440-23

COC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)CC1

CC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-24

CC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-25

CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CN(C)C(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-26

CN(C)C(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CCC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-27

CCC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-28

NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1

NJA-MAN-b8640440-29

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1

NC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-30

NC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-31

CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CN(C(N)=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-32

CN(C(N)=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CC(C)(CO)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-33

CC(C)(CO)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-34

CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-35

COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-36

CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37

NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-38

CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-39

CS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NS(=O)(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-40

NS(=O)(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41

NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-42

CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43

O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-44

O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45

COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46

COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCO1

NJA-MAN-b8640440-47

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCO1

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCN1

NJA-MAN-b8640440-48

O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCN1

CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49

CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O

NJA-MAN-b8640440-50

CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O

NS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-51

NS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CNS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-52

CNS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

CN(C)S(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-53

CN(C)S(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1


Design Rationale:

Docking and ML(Cyclica's ligand designer).

Discussion: