Molecule Details

KAD-UNI-8a629cb0-28 View Submission
Cc1ccnc2nc(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nn12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccnc2nc(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nn12
MW: 541.16
Fraction sp3: 0.21
HBA: 8
HBD: 2
Rotatable Bonds: 6
TPSA: 123.4
cLogP: 4.11
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

Cc1ccn2nc(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nc2n1

KAD-UNI-8a629cb0-18
0.724

View
Cn1cc(C(N)=O)cc1C(=O)NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-4
0.648

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

EDJ-MED-28ec730d-2
0.643

View
O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1C[C@]12C[C@H](O)C2

KAD-UNI-8a629cb0-35
0.642

View
O=C1Cc2c(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)ccnc2N1

KAD-UNI-8a629cb0-19
0.641

View
O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2[nH]c(=O)[nH]c2c1

KAD-UNI-8a629cb0-22
0.638

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

EDG-MED-971238d3-6
0.637

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

RAL-THA-58fba2bc-3
0.637

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

EDG-MED-971238d3-9
0.637

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

JAG-UCB-706446eb-3
0.637

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

EDG-MED-971238d3-3
0.637

View
CS(=O)(=O)NCCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-13
0.636

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

JAG-UCB-706446eb-2
0.636

View
O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC2(C1)CS(=O)(=O)C2

KAD-UNI-8a629cb0-24
0.635

View
Cn1cc(CC(=O)NCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)nn1

KAD-UNI-8a629cb0-47
0.630

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

EDJ-MED-28ec730d-1
0.627

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

JAG-UCB-706446eb-4
0.622

View
O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1Cc2nccn2C1

KAD-UNI-8a629cb0-12
0.621

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

EDG-MED-971238d3-7
0.621

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

EDG-MED-971238d3-8
0.621

View
NS(=O)(=O)c1cc(C(=O)NCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cs1

KAD-UNI-8a629cb0-3
0.617

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

ALP-POS-477dc5b7-3
0.610

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)(F)F

JAG-UCB-706446eb-1
0.607

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

DAR-DIA-ecdbc7dd-18
0.603

View
O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1[C@H]2CS(=O)(=O)C[C@H]12

KAD-UNI-8a629cb0-32
0.602

View
O=C(Cc1c(O)nc[nH]c1=O)NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-11
0.598

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

EDG-MED-971238d3-2
0.596

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

MAT-POS-9db1e783-2
0.596

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

MAT-POS-e6dd326d-9
0.593

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

DAR-DIA-ecdbc7dd-4
0.593

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC2(CCO2)C1

KAD-UNI-8a629cb0-26
0.592

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC2(COC2)C1

KAD-UNI-8a629cb0-39
0.592

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

MAT-POS-45b13633-1
0.591

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

MAT-POS-e6dd326d-1
0.591

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

EDG-MED-971238d3-5
0.591

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

MAT-POS-2bb0cf2b-1
0.591

View
C[C@]1(O)CCN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

KAD-UNI-8a629cb0-27
0.591

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

DAR-DIA-ecdbc7dd-13
0.590

View
O=C(Nc1cncc2ccccc12)[C@@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-13
0.589

View
O=C(Nc1cncc2ccccc12)C1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-9
0.589

View
O=C(Nc1cncc2ccccc12)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-10
0.589

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

EDJ-MED-424a8a89-2
0.588

View
O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@H]1[C@H]2CCOC[C@@H]21

KAD-UNI-8a629cb0-34
0.588

View
O=C(Nc1cncc2ccccc12)[C@]1(CCCc2cc[nH]n2)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-10
0.587

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

MAT-POS-45b13633-2
0.586

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

MAT-POS-e6dd326d-2
0.586

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

RAL-THA-e002e396-11
0.585

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

MAT-POS-e6dd326d-12
0.583

View
O=C(Nc1cncc2ccccc12)C1(CN2CCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-3
0.583

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

MAT-POS-e6dd326d-8
0.583

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

MAT-POS-e6dd326d-6
0.579

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

EDJ-MED-4c7486ba-1
0.577

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

EDJ-MED-4c7486ba-4
0.577

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

MAT-POS-e6dd326d-7
0.577

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

EDG-MED-70ae9412-2
0.577

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

MAT-POS-e6dd326d-3
0.576

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

MAT-POS-45b13633-3
0.576

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

MAT-POS-5d65ec79-1
0.575

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

MAT-POS-f9802937-4
0.575

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

MAT-POS-f9802937-3
0.575

View
O=C(Nc1cncc2ccccc12)C1(CN2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-11
0.574

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

RAL-THA-e002e396-2
0.571

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

RAL-THA-e002e396-1
0.571

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

RAL-THA-e002e396-5
0.570

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

DAR-DIA-ecdbc7dd-16
0.569

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

EDG-MED-971238d3-10
0.568

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

RAL-THA-58fba2bc-1
0.568

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

MAT-POS-45b13633-4
0.568

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

MAT-POS-e6dd326d-14
0.567

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

MAT-POS-5d65ec79-2
0.567

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

EDJ-MED-f893e2a1-8
0.567

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

MAT-POS-e6dd326d-4
0.567

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

MAT-POS-f9802937-6
0.567

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

MAT-POS-f9802937-5
0.567

View
CCN1CN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O

KAD-UNI-8a629cb0-16
0.565

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

DAR-DIA-ecdbc7dd-2
0.565

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

MAT-POS-45b13633-5
0.562

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1C[C@@H]2C[C@H]1C[C@H]2O

KAD-UNI-8a629cb0-14
0.562

View
O=C(Nc1cncc2ccccc12)C1(CN2CCOCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-5
0.561

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

EDJ-MED-40433386-4
0.560

View
CCOCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-12
0.557

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

EDJ-MED-424a8a89-1
0.556

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

MAT-POS-e6dd326d-10
0.556

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

EDJ-MED-15e90dfc-3
0.556

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

EDJ-MED-40433386-10
0.556

View
CS(=O)(=O)N1CCC(OCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-36
0.556

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(n2cncn2)C1

KAD-UNI-8a629cb0-48
0.556

View
O=C(Cn1ccnc1)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-5
0.554

View
O=C(Cn1ccnc1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-2
0.554

View
O=C(Cn1ccnc1)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-70ae9412-1
0.554

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

RAL-THA-e002e396-6
0.554

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

RAL-THA-e002e396-7
0.553

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

ALP-POS-9c80c481-1
0.552

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

MAT-POS-e6dd326d-5
0.548

View
O=C(Nc1cncc2ccccc12)C1(COc2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-13
0.548

View
CN1[C@H](COCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCS1(=O)=O

KAD-UNI-8a629cb0-38
0.548

View
Cc1ccc(=O)n(CC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1

ALP-UNI-0676e700-12
0.548

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

EDJ-MED-15e90dfc-5
0.548

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

EDJ-MED-40433386-5
0.547

View
Cc1cc(NC(=O)C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)no1

ALP-UNI-0676e700-3
0.545

View

Discussion:

Contributor: Kadi Saar, University of Cambridge - Mon, 21 Dec 2020 01:32:05 +0000