Molecule Details

KAD-UNI-b13decd3-1 View Submission
Cn1cc(N2CCC(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1
Duplicate 3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
Cn1cc(N2CCC(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1
MW: 530.22
Fraction sp3: 0.34
HBA: 7
HBD: 2
Rotatable Bonds: 7
TPSA: 84.31
cLogP: 4.4
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2021-03-30
Synthesis Location: enamine
Shipped: synthesis in progress

Long aliphatic chain

Cn1cc(N2CCC(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1

KAD-UNI-cb0f2bbc-20
1.000

View
Cn1cc(N2CCC(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1

KAD-UNI-b13decd3-1
1.000

View
O=C1CCC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-15e90dfc-6
0.722

View
CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-8
0.682

View
O=C1CC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CN1

EDJ-MED-f893e2a1-6
0.678

View
O=C(O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-11
0.670

View
CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-2
0.661

View
CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-2
0.661

View
CN(C)C(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-13
0.652

View
COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-3
0.652

View
COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-1
0.652

View
COC(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-10
0.652

View
Cn1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1

EDJ-MED-8c98ee63-2
0.650

View
CS(=O)(=O)CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-7
0.647

View
CNC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-12
0.640

View
O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

DAR-DIA-ecdbc7dd-16
0.638

View
CS(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-4
0.637

View
CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-9
0.637

View
COCCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-8c98ee63-1
0.636

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N#C[C@]1(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1

EDJ-MED-f893e2a1-2
0.633

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O=C(Nc1cncc2ccccc12)C1(CNCC2(CO)CCC2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-3
0.632

View
CC(C)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-2
0.632

View
CN(C)S(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-5
0.629

View
CC(C)(C#N)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-10
0.625

View
O=C(Nc1cncc2ccccc12)C1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21

MAT-POS-61f37a1a-9
0.624

View
O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-18
0.624

View
O=C1c2ccccc2C(=O)N1CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-61f37a1a-3
0.623

View
O=C(Nc1cncc2ccccc12)C1(CNCc2c[nH]c(=O)o2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-7
0.623

View
O=C1c2ccccc2C(=O)N1CCNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-22
0.623

View
O=C1CN(c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CC(=O)N1

KAD-UNI-cb0f2bbc-2
0.622

View
COC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-6
0.621

View
O=C(Nc1cncc2ccccc12)C1(CNCc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-1
0.620

View
O=C(Nc1cncc2ccccc12)C1(CNCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-4
0.620

View
O=C(Nc1cncc2ccccc12)C1(CNCc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-1
0.620

View
O=C(Nc1cncc2ccccc12)C1(CN2CC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-13
0.619

View
O=C(Nc1cncc2ccccc12)C1(CNC2CCOCC2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-9
0.613

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O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(CO)CCC1

EDJ-MED-40433386-4
0.613

View
C=CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-8
0.612

View
O=C(Nc1cncc2ccccc12)C1(CNC[C@@]2(O)CCSC2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-4
0.612

View
Cn1c(N2CCCC2)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O

KAD-UNI-b13decd3-2
0.611

View
NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDJ-MED-40433386-10
0.610

View
N#C[C@]1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1

EDJ-MED-40433386-8
0.610

View
O=C(Nc1cncc2ccccc12)C1(CNc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-2
0.608

View
CS(=O)(=O)CCn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

KAD-UNI-b13decd3-11
0.608

View
NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-1
0.607

View
NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2bb0cf2b-1
0.607

View
NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-5
0.607

View
NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-1
0.607

View
Cn1ccnc1NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-14
0.607

View
CCOC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-7
0.605

View
CN(C)CC(=O)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-4
0.605

View
CN(C)CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-70ae9412-2
0.605

View
CN1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-2
0.605

View
CN(C)CC(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-1
0.605

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1CCc2ncnn2C1

EDJ-MED-40433386-9
0.605

View
O=C(Nc1cncc2ccccc12)C1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-7
0.603

View
O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-11
0.603

View
CN1CCC(OCC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-0676e700-30
0.602

View
COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-11
0.600

View
O=C(Nc1cncc2ccccc12)[C@]1(CNCc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-15
0.598

View
CS(=O)(=O)c1ccc(S(C)(=O)=O)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

KAD-UNI-b13decd3-9
0.598

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1CCC1

EDJ-MED-40433386-5
0.598

View
O=C(Nc1cncc2ccccc12)C1(CCC2CC2)CCOc2ccc(Cl)cc21

ALP-POS-477dc5b7-3
0.598

View
O=C(Nc1cncc2ccccc12)[C@]1(CO)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-2
0.598

View
O=C(Nc1cncc2ccccc12)C1(CO)CCOc2ccc(Cl)cc21

MAT-POS-9db1e783-2
0.598

View
Cn1c(N2CCCCC2)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O

KAD-UNI-cb0f2bbc-4
0.597

View
NS(=O)(=O)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

MAT-POS-24589f88-12
0.597

View
NS(=O)(=O)c1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

KAD-UNI-b13decd3-3
0.597

View
O=C(Nc1cncc2ccccc12)C1(CCO)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-3
0.596

View
O=C(Nc1cncc2ccccc12)[C@]1(CCO)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-3
0.596

View
CC(=O)OCCn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

KAD-UNI-b13decd3-7
0.595

View
CNC(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-5
0.595

View
CNC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-6
0.595

View
CNC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-2
0.595

View
O=C(Nc1cncc2ccccc12)C1(CN2CCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-4
0.595

View
Cn1c(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)nc2c1c(=O)[nH]c(=O)n2C

MAT-POS-61f37a1a-15
0.594

View
Cn1c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)nc2c1c(=O)[nH]c(=O)n2C

KAD-UNI-cb0f2bbc-13
0.594

View
CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-18
0.592

View
CN(C)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-3
0.591

View
CN(C)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-3
0.591

View
O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(O)CCSC1

MAT-POS-3b97339c-1
0.590

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@]1(O)CCSC1

EDJ-MED-40433386-7
0.590

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

EDJ-MED-4c7486ba-9
0.590

View
O=C(Nc1cncc2ccccc12)[C@@]1(CNC(=O)[C@]2(O)CCSC2)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-12
0.590

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

EDJ-MED-40433386-3
0.590

View
COCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-2
0.590

View
O=C1CN(c2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CCN1

MAT-POS-24589f88-15
0.590

View
Cc1nn(C)c(N2CCOCC2)c1CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-cb0f2bbc-17
0.590

View
Cc1nn(C)c(N2CCOCC2)c1CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-61f37a1a-8
0.590

View
O=C1CN(c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CCN1

KAD-UNI-cb0f2bbc-1
0.590

View
CNS(=O)(=O)c1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

KAD-UNI-cb0f2bbc-23
0.589

View
CNS(=O)(=O)c1cc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

MAT-POS-7174c657-1
0.589

View
CNS(=O)(=O)c1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

MAT-POS-24589f88-13
0.589

View
N#CC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCS(=O)(=O)CC1

KAD-UNI-8a629cb0-41
0.587

View
N#CC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCS(=O)(=O)CC1

ALP-UNI-0676e700-19
0.587

View
O=C(Nc1cncc2ccccc12)C1(CNc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-5
0.587

View
CCS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-2
0.586

View
CS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-1
0.586

View
O=C1C[C@H](C(F)(F)F)C(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

ALP-UNI-0676e700-24
0.586

View
NC(=O)NC1CCC(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-0676e700-7
0.586

View

Discussion:

Contributor: Kadi Saar, University of Cambridge - Mon, 22 Mar 2021 17:24:24 +0000