Molecule Details

KAD-UNI-8a629cb0-16 View Submission
CCN1CN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CCN1CN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O
MW: 506.17
Fraction sp3: 0.33
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 91.84
cLogP: 3.98
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

KAD-UNI-8a629cb0-26
0.743

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

KAD-UNI-8a629cb0-39
0.727

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

KAD-UNI-8a629cb0-27
0.723

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

EDG-MED-971238d3-9
0.709

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

JAG-UCB-706446eb-3
0.709

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

EDG-MED-971238d3-7
0.705

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

JAG-UCB-706446eb-4
0.704

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

EDG-MED-971238d3-3
0.692

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

RAL-THA-58fba2bc-3
0.692

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

EDG-MED-971238d3-6
0.692

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

EDG-MED-971238d3-8
0.689

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

JAG-UCB-706446eb-2
0.688

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

EDJ-MED-28ec730d-2
0.682

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

EDJ-MED-28ec730d-1
0.679

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

KAD-UNI-8a629cb0-48
0.678

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
0.672

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

JAG-UCB-706446eb-1
0.670

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

ALP-POS-477dc5b7-3
0.661

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

DAR-DIA-6a508060-13
0.658

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1C[C@@H]2CCS(=O)(=O)C[C@H]2C1

KAD-UNI-8a629cb0-25
0.650

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

MAT-POS-e6dd326d-9
0.642

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

DAR-DIA-ecdbc7dd-18
0.637

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

MAT-POS-e6dd326d-2
0.636

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

MAT-POS-45b13633-2
0.636

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

RAL-THA-e002e396-2
0.633

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

EDG-MED-971238d3-2
0.632

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

MAT-POS-9db1e783-2
0.632

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

RAL-THA-58fba2bc-1
0.630

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

MAT-POS-45b13633-4
0.630

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

EDG-MED-971238d3-10
0.630

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

MAT-POS-f9802937-5
0.627

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

MAT-POS-5d65ec79-2
0.627

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

EDJ-MED-f893e2a1-8
0.627

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

MAT-POS-f9802937-6
0.627

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

EDG-MED-971238d3-5
0.626

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

MAT-POS-e6dd326d-1
0.626

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

MAT-POS-45b13633-1
0.626

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

MAT-POS-2bb0cf2b-1
0.626

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

DAR-DIA-ecdbc7dd-13
0.624

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

MAT-POS-e6dd326d-3
0.624

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

MAT-POS-45b13633-3
0.624

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

MAT-POS-f9802937-3
0.622

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

MAT-POS-45b13633-5
0.622

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

MAT-POS-5d65ec79-1
0.622

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

MAT-POS-f9802937-4
0.622

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

EDJ-MED-424a8a89-2
0.622

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

VLA-UCB-05e51b3f-13
0.621

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

DAR-DIA-6a508060-9
0.621

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

VLA-UCB-50c39ae8-10
0.621

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

VLA-UCB-34f3ed0c-10
0.619

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

RAL-THA-e002e396-11
0.618

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

RAL-THA-e002e396-1
0.618

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

RAL-THA-e002e396-5
0.616

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

RAL-THA-e002e396-12
0.616

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

DAR-DIA-ecdbc7dd-4
0.613

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

MAT-POS-e6dd326d-4
0.613

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

RAL-THA-e002e396-7
0.611

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

MAT-POS-e6dd326d-7
0.609

View
CC12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC1(C)C(=O)NC2=O

ALP-UNI-76695c4f-10
0.608

View
C[C@@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@@]1(C)C(=O)NC2=O

KAD-UNI-8a629cb0-31
0.608

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

DAR-DIA-ecdbc7dd-5
0.605

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

MAT-POS-e6dd326d-11
0.602

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

MAT-POS-e6dd326d-12
0.602

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

DAR-DIA-ecdbc7dd-3
0.602

View
O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCOCC2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-9
0.602

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

KAD-UNI-8a629cb0-4
0.602

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(=O)N2CCOC[C@H]2C1

EDJ-MED-d203f206-32
0.602

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

KAD-UNI-8a629cb0-38
0.600

View
CC1OCCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-7
0.600

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

RAL-THA-e002e396-6
0.598

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

EDG-MED-ba1ac7b9-5
0.597

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

KAD-UNI-8a629cb0-47
0.597

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

KAD-UNI-8a629cb0-36
0.597

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

MAT-POS-e6dd326d-6
0.596

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
0.595

View
O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-3
0.595

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

DAR-DIA-ecdbc7dd-2
0.595

View
CC[C@@H](O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-33
0.592

View
CCNC(=O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-1
0.592

View
CCNC(=O)CN1CCN(C(=O)C[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-10
0.592

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

ALP-POS-5bb456a5-9
0.592

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

EDJ-MED-d203f206-40
0.592

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

MAT-POS-e6dd326d-5
0.591

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

DAR-DIA-ecdbc7dd-11
0.591

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

MAT-POS-e6dd326d-8
0.588

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-3496895b-6
0.587

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-8e43a71e-6
0.587

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-76695c4f-7
0.587

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-8a629cb0-15
0.587

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-80f122c8-4
0.587

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[S+]([O-])CC1

EDJ-MED-d203f206-37
0.587

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

MAT-POS-e6dd326d-10
0.586

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

EDJ-MED-424a8a89-1
0.586

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

MAT-POS-e6dd326d-13
0.586

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

EDJ-MED-15e90dfc-3
0.586

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

KAD-UNI-8a629cb0-18
0.586

View
CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-76695c4f-6
0.585

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-80f122c8-2
0.585

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-8e43a71e-3
0.585

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H](O)C1

EDJ-MED-d203f206-43
0.585

View

Discussion:

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