Molecule Details

RAL-THA-ee48ba5f-3 View Submission
N#CC1CN(S(=O)(=O)CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#CC1CN(S(=O)(=O)CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1
MW: 495.11
Fraction sp3: 0.29
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 106.4
cLogP: 3.17
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-5

View

NS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-4
0.779

View
CS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-5
0.768

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-fa7708b3-1
0.737

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-1
0.737

View
CN(C)S(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-2
0.730

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-1981ceba-4
0.723

View
O=C(Nc1cncc2ccccc12)C1CN(CS(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21

RAL-THA-ee48ba5f-6
0.716

View
N#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-61f37a1a-12
0.711

View
N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-162c14b2-1
0.711

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-2
0.680

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c40d95bc-2
0.677

View
NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-25
0.677

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-21
0.677

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CN2CCC2)Cc2ccc(Cl)cc21

PET-UNK-af70882d-2
0.673

View
CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-6
0.670

View
C#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-e9a22d5d-1
0.670

View
N#CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-24
0.670

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-5
0.663

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-23
0.663

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-26
0.663

View
CC(C)(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-27
0.663

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-4
0.663

View
N#CC1CC(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

MAT-POS-4223bc15-10
0.660

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-15
0.657

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CF)Cc2ccc(Cl)cc21

BRU-THA-d60fe444-1
0.657

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-2
0.657

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3
0.657

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4
0.657

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CO1

JOH-SUS-07b743f6-6
0.654

View
N#CCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-76744c27-6
0.651

View
N#CCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dc2604c4-4
0.651

View
COC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-22
0.650

View
CN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-24
0.650

View
O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-1
0.650

View
CNC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1

MAT-UNK-f490e871-1
0.648

View
CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

JOH-UNI-ededfdb6-1
0.648

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1

MAT-POS-5cd9ea36-13
0.648

View
N#CC1OCC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

JOH-SUS-07b743f6-5
0.645

View
N#CC1OC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

JOH-SUS-07b743f6-7
0.645

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CCO)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-5
0.644

View
COCCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-28
0.644

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-1
0.639

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-bf364d7a-6
0.639

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-dc2604c4-1
0.639

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-bf364d7a-5
0.639

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-76744c27-1
0.639

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-e194df51-1
0.639

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-e194df51-2
0.639

View
N#CC1COC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

JOH-SUS-07b743f6-4
0.639

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-1
0.639

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2)Cc2ccc(Cl)cc21

EDJ-MED-76744c27-3
0.638

View
NC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1

MAT-UNK-35705829-1
0.638

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-1
0.637

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-3
0.637

View
CC(C)(O)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-7f6e5b75-1
0.632

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-3
0.632

View
CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-76744c27-5
0.632

View
CNC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CSC1

MAT-UNK-04ae9652-1
0.632

View
COCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-4
0.632

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-2
0.631

View
CC(C)(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-2
0.631

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1F

JOH-SUS-07b743f6-2
0.631

View
C[C@@H]1C[C@@H](C)N1CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

ANN-CHE-e1757302-2
0.630

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1COC1

EDJ-MED-c82a5324-2
0.630

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-2
0.629

View
CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-17
0.629

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2COC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-7
0.629

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)COC1

JOH-SUS-07b743f6-3
0.627

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-615ad708-5
0.626

View
CC(C)(C#N)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-3
0.626

View
N#CC(F)(F)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

ALF-EVA-07677224-3
0.626

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-ff046148-1
0.626

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-615ad708-2
0.626

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)C(F)F)Cc2ccc(Cl)cc21

BRU-THA-98e973b9-1
0.625

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCC2O)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-13
0.625

View
O=C1CC(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)C1

ANN-CHE-e1757302-5
0.624

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21

EDJ-MED-4fff0a85-4
0.624

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncn[nH]2)Cc2ccc(Cl)cc21

EDJ-MED-fa7708b3-2
0.624

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21

MAT-POS-bf364d7a-3
0.624

View
O=C(Nc1cncc2ccccc12)[C@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21

MAT-POS-bf364d7a-4
0.624

View
N#CC1(NS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

DAR-DIA-5e50e037-1
0.624

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1(F)F

JOH-SUS-07b743f6-1
0.622

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCC1

MAT-POS-4223bc15-12
0.622

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ccc(F)s2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-2
0.620

View
CC(C)(F)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-de87a406-1
0.620

View
CN[C@H](CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)C(F)(F)F

CLI-TLC-36f34aa2-1
0.620

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

BEN-DND-f2e727cd-6
0.620

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-1
0.620

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-2
0.619

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CC(O)C2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-7
0.619

View
CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-18
0.618

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CN2CCCO2)Cc2ccc(Cl)cc21

ANN-CHE-e1757302-4
0.618

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CCC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-3
0.617

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CNC1

MAT-POS-777f5926-4
0.616

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1

MAT-POS-dc2604c4-3
0.616

View
N#CCC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-5cd9ea36-8
0.616

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CNC1

MAT-POS-777f5926-3
0.616

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1

ALP-POS-07e1ed01-1
0.616

View
COCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-4
0.615

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)Cc2ccc(Cl)cc21

PET-UNK-5ba9a1cb-3
0.615

View

Discussion:

Contributor: Ralph Robinson, Thames Pharma Partners, LLC - Thu, 10 Jun 2021 15:26:09 +0000