Molecule Details

ALP-UNI-3496895b-15 View Submission
NC(=O)[C@H]1CC2CC(NC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
NC(=O)[C@H]1CC2CC(NC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2C1
MW: 532.19
Fraction sp3: 0.38
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 123.41
cLogP: 3.95
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

NC(=O)[C@H]1C[C@H]2C[C@@H](NC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)[C@H]2C1

EDJ-MED-d203f206-4
1.000

View
NC(=O)[C@H]1CC2CC(NC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2C1

ALP-UNI-3496895b-15
1.000

View
NC(=O)C1CC2CC(NC(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2C1

ALP-UNI-8e43a71e-15
1.000

View
NC(=O)[C@@H]1C[C@H]2C[C@@H](NC(=O)CC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)[C@H]2C1

KAD-UNI-8a629cb0-43
0.803

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

EDJ-MED-d203f206-34
0.722

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

MAT-POS-f9802937-5
0.676

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

MAT-POS-f9802937-6
0.676

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

MAT-POS-5d65ec79-2
0.676

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1CC12CC(O)C2

EDJ-MED-d203f206-7
0.664

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-5bb456a5-1
0.661

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-3496895b-5
0.661

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-5bb456a5-2
0.661

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-2da19ca7-7
0.661

View
CC1CN(S(C)(=O)=O)CCC1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-8e43a71e-5
0.661

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

MAT-POS-45b13633-4
0.649

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

EDG-MED-971238d3-10
0.649

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

RAL-THA-58fba2bc-1
0.649

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1CCNC1=O

EDJ-MED-d203f206-29
0.648

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCCOC1

JAG-UCB-706446eb-7
0.648

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnco1

EDJ-MED-d203f206-1
0.633

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnco1

CHO-MSK-a31cca77-1
0.633

View
NC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-30
0.632

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

MAT-POS-f9802937-3
0.626

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

MAT-POS-f9802937-4
0.626

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

MAT-POS-5d65ec79-1
0.626

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

MAT-POS-45b13633-5
0.626

View
NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-42
0.626

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1cnncn1

EDJ-MED-d203f206-13
0.623

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1CCCNC1=O

EDJ-MED-d203f206-23
0.622

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncon1

CHO-MSK-a31cca77-4
0.620

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncon1

EDJ-MED-d203f206-2
0.620

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncncn1

EDJ-MED-d203f206-20
0.620

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nccnn1

EDJ-MED-d203f206-18
0.618

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nccnn1

CHO-MSK-a31cca77-3
0.618

View
NC(=O)C1CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-1
0.618

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

MAT-POS-45b13633-1
0.616

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

MAT-POS-2bb0cf2b-1
0.616

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

MAT-POS-e6dd326d-1
0.616

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

EDG-MED-971238d3-5
0.616

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn[nH]1

JAG-UCB-706446eb-6
0.615

View
NC(=O)[C@H]1C[C@@H](O)CN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-33
0.614

View
Cn1cnnc1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-a31cca77-2
0.613

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

ALP-UNI-3496895b-16
0.608

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1n[nH]c(CO)n1

EDJ-MED-d203f206-12
0.608

View
NS(=O)(=O)c1ccc(CNC(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-8e43a71e-16
0.608

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

EDG-MED-971238d3-6
0.605

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCc1ccc(=O)[nH]n1

KAD-UNI-8a629cb0-46
0.603

View
NC(=O)[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-22
0.603

View
NC(=O)C12COC(CNC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2

ALP-UNI-76695c4f-1
0.602

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnnn1C1CC1

EDJ-MED-d203f206-11
0.602

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC1CCS(=O)(=O)C1

ALP-POS-67d5babe-2
0.602

View
NC(=O)[C@]12CO[C@](CNC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2

KAD-UNI-8a629cb0-2
0.602

View
NC(=O)C12COC(CNC(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2

KAD-UNI-80f122c8-1
0.602

View
NC(=O)CC(NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCOCC1

ALP-POS-2da19ca7-8
0.600

View
CN1C[C@@H]2C[C@H]1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-13
0.600

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

RAL-THA-e002e396-8
0.597

View
CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-15
0.594

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(CCO)C1CC1

EDG-MED-ba1ac7b9-3
0.593

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

MAT-POS-9db1e783-2
0.593

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

EDG-MED-971238d3-2
0.593

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

EDJ-MED-d203f206-43
0.591

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

ALP-UNI-8e43a71e-3
0.591

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

ALP-UNI-3496895b-3
0.591

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

EDJ-MED-d203f206-26
0.591

View
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-10
0.591

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

ALP-UNI-76695c4f-6
0.591

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

KAD-UNI-80f122c8-2
0.591

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

RAL-THA-e002e396-6
0.590

View
NC(=O)C[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-8
0.589

View
N#CCN(C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

EDG-MED-ba1ac7b9-8
0.589

View
NC(=O)CN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCOCC1

EDJ-MED-d203f206-31
0.586

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCN(c2ncn[nH]2)CC1

EDJ-MED-d203f206-28
0.585

View
CNC(=O)C1(CC(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-78e1d523-2
0.585

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

EDJ-MED-d203f206-42
0.585

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1CO

EDG-MED-ba1ac7b9-2
0.584

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

MAT-POS-45b13633-2
0.583

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

MAT-POS-e6dd326d-2
0.583

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

RAL-THA-e002e396-2
0.581

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

RAL-THA-e002e396-1
0.581

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

RAL-THA-e002e396-11
0.581

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

EDG-MED-ba1ac7b9-7
0.579

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

KAD-UNI-8a629cb0-7
0.579

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnnn1-c1cccnc1

EDJ-MED-d203f206-17
0.579

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1

ALP-UNI-76695c4f-4
0.579

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1

KAD-UNI-80f122c8-3
0.579

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

EDG-MED-971238d3-9
0.578

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

EDG-MED-971238d3-3
0.578

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

JAG-UCB-706446eb-3
0.578

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

RAL-THA-58fba2bc-3
0.578

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCN(c2ccn[nH]2)C1=O

ALP-UNI-8e43a71e-4
0.577

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCN(c2ccn[nH]2)C1=O

ALP-UNI-3496895b-4
0.577

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

EDG-MED-971238d3-7
0.576

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

RAL-THA-e002e396-7
0.575

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

ALP-UNI-76695c4f-10
0.575

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1[C@H](CO)CCC[C@@H]1CO

EDJ-MED-d203f206-19
0.575

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
0.575

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

DAR-DIA-ecdbc7dd-13
0.573

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

MAT-POS-45b13633-3
0.573

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

MAT-POS-e6dd326d-3
0.573

View
CN(CC1CCS(=O)(=O)C1)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-POS-67d5babe-5
0.573

View

Discussion:

Contributor: Alpha Lee, University of Cambridge - Mon, 18 Jan 2021 12:51:15 +0000