Molecule Details

ALP-UNI-0676e700-28 View Submission
Cn1cc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cn1cc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O
MW: 533.15
Fraction sp3: 0.22
HBA: 8
HBD: 2
Rotatable Bonds: 5
TPSA: 124.32
cLogP: 2.37
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter82_pyridinium

Cn1cc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)[nH]c1=O

ALP-UNI-0676e700-26
0.741

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

MAT-POS-e6dd326d-9
0.708

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2cc[nH]n2c1=O

KAD-UNI-8a629cb0-45
0.697

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2cc[nH]n2c1=O

ALP-UNI-0676e700-22
0.697

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

MAT-POS-e6dd326d-12
0.694

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

MAT-POS-e6dd326d-6
0.688

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

MAT-POS-45b13633-2
0.686

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

MAT-POS-e6dd326d-2
0.686

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

MAT-POS-e6dd326d-8
0.679

View
Cc1nc2ncc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)c(=O)n2[nH]1

ALP-UNI-0676e700-1
0.677

View
NC(=O)Cc1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-0676e700-11
0.675

View
Cn1cc(-c2cc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)no2)nn1

ALP-UNI-0676e700-23
0.675

View
NS(=O)(=O)c1[nH]ncc1C(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-40433386-2
0.672

View
NS(=O)(=O)c1[nH]ncc1C(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-3b97339c-3
0.672

View
NS(=O)(=O)c1[nH]ncc1C(=O)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-11
0.672

View
NS(=O)(=O)c1[nH]ncc1C(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-8
0.672

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

EDJ-MED-4c7486ba-1
0.670

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

EDG-MED-70ae9412-2
0.670

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

MAT-POS-e6dd326d-7
0.670

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

EDJ-MED-4c7486ba-4
0.670

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

MAT-POS-e6dd326d-14
0.670

View
CS(=O)(=O)c1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

ALP-UNI-0676e700-29
0.664

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

EDJ-MED-40433386-4
0.664

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

DAR-DIA-ecdbc7dd-16
0.661

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

EDJ-MED-40433386-10
0.661

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

MAT-POS-e6dd326d-4
0.661

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

EDJ-MED-f893e2a1-8
0.661

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

EDJ-MED-424a8a89-2
0.655

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

EDG-MED-70ae9412-1
0.653

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

EDJ-MED-4c7486ba-2
0.653

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

EDJ-MED-4c7486ba-5
0.653

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

EDJ-MED-15e90dfc-3
0.646

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

EDJ-MED-424a8a89-1
0.646

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccn2nnnc2c1

ALP-UNI-0676e700-9
0.645

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

EDJ-MED-8c98ee63-2
0.644

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

EDJ-MED-8c98ee63-1
0.643

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

EDJ-MED-15e90dfc-7
0.640

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnn2cnnc2c1

ALP-UNI-0676e700-15
0.639

View
O=C(Cc1cnc[nH]1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-3
0.639

View
O=C(Cc1cnc[nH]1)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-6
0.639

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

EDJ-MED-4c7486ba-9
0.638

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

EDJ-MED-40433386-7
0.638

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

EDJ-MED-40433386-3
0.638

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

MAT-POS-3b97339c-1
0.638

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

EDJ-MED-4c7486ba-12
0.638

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

MAT-POS-e6dd326d-5
0.637

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc2nccn2c(=O)[nH]1

ALP-UNI-0676e700-25
0.635

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc2nnnn2c1

ALP-UNI-0676e700-10
0.634

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

MAT-POS-e6dd326d-11
0.634

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

EDJ-MED-40433386-5
0.632

View
NC(=O)COc1cccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

ALP-UNI-0676e700-5
0.632

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-n2cnnn2)cn1

ALP-UNI-0676e700-20
0.632

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

MAT-POS-e6dd326d-13
0.632

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

MAT-POS-e6dd326d-10
0.632

View
NS(=O)(=O)c1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1

ALP-UNI-0676e700-13
0.631

View
NC(=O)COc1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-0676e700-21
0.631

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

EDJ-MED-40433386-8
0.630

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-c2nn[nH]n2)cn1

ALP-UNI-0676e700-6
0.629

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

ALP-UNI-0676e700-3
0.628

View
O=C(CNC(=O)c1cccc(O)c1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-0676e700-8
0.626

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

EDJ-MED-28ec730d-2
0.625

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc2cncn2c(=O)[nH]1

ALP-UNI-0676e700-27
0.622

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

RAL-THA-e002e396-1
0.622

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

ALP-UNI-0676e700-30
0.621

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

EDJ-MED-15e90dfc-5
0.621

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

EDG-MED-971238d3-2
0.620

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

MAT-POS-9db1e783-2
0.620

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

RAL-THA-58fba2bc-3
0.618

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

EDG-MED-971238d3-3
0.618

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

KAD-UNI-b13decd3-2
0.617

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

KAD-UNI-cb0f2bbc-22
0.617

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

MAT-POS-61f37a1a-3
0.617

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

ALP-UNI-0676e700-12
0.616

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

EDJ-MED-15e90dfc-2
0.615

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

KAD-UNI-cb0f2bbc-4
0.615

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

MAT-POS-2bb0cf2b-1
0.615

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

MAT-POS-e6dd326d-1
0.615

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

EDG-MED-971238d3-5
0.615

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

MAT-POS-45b13633-1
0.615

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

MAT-POS-e6dd326d-3
0.613

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

MAT-POS-45b13633-3
0.613

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

DAR-DIA-ecdbc7dd-13
0.613

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

KAD-UNI-cb0f2bbc-13
0.612

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

MAT-POS-61f37a1a-15
0.612

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

EDJ-MED-f893e2a1-3
0.612

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-c2nn[nH]n2)nc1

ALP-UNI-0676e700-17
0.611

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

MAT-POS-f9802937-3
0.611

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

MAT-POS-f9802937-4
0.611

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

MAT-POS-5d65ec79-1
0.611

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

MAT-POS-45b13633-5
0.611

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

RAL-THA-e002e396-2
0.607

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

RAL-THA-e002e396-11
0.607

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

EDJ-MED-f893e2a1-9
0.607

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

KAD-UNI-8a629cb0-41
0.607

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

ALP-UNI-0676e700-19
0.607

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

EDJ-MED-f893e2a1-4
0.605

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

EDJ-MED-f893e2a1-10
0.605

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
0.605

View
N#Cc1cnn2cc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cnc12

ALP-UNI-0676e700-14
0.605

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

EDG-MED-971238d3-6
0.604

View

Discussion:

Contributor: Alpha Lee, University of Cambridge - Fri, 15 Jan 2021 00:33:48 +0000