Molecule Details

EDJ-MED-41558c53-5 View Submission
Cc1nc(CN2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1nc(CN2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1
MW: 479.09
Fraction sp3: 0.17
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 90.98
cLogP: 4.95
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1nc(CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1

EDJ-MED-41558c53-6
0.818

View
CC(C)(O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-11
0.708

View
O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-2
0.703

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-6
0.703

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CCO)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-9
0.702

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-2
0.695

View
N#CCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-6
0.695

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-74179f4f-1
0.677

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-6
0.677

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-edefcc0e-1
0.677

View
CS(=O)(=O)NCCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-7
0.667

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CC2(O)CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-13
0.660

View
CC(C)(O)CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDG-MED-e300b289-2
0.654

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCCO

EDG-MED-e300b289-1
0.635

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCC1COC1

EDG-MED-e300b289-3
0.632

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-1
0.602

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-9
0.602

View
CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-3324058f-3
0.593

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-3324058f-7
0.593

View
CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-1
0.592

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-1
0.589

View
O=C(Nc1cncc2cc(F)ccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-5
0.589

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CCO)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-41558c53-10
0.589

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-16
0.587

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-8
0.587

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-3324058f-4
0.581

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-3324058f-8
0.581

View
CC(C)(O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-12
0.578

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-5
0.577

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-13
0.577

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.575

View
N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.575

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-7
0.574

View
CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-3
0.574

View
CS(=O)(=O)NCCN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-8
0.571

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-41558c53-3
0.570

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-2
0.569

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-1
0.569

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-1
0.569

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-5
0.569

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-2
0.568

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-10
0.568

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-7
0.568

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-4
0.568

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-8
0.568

View
Cn1nccc1CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-6
0.562

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-11
0.554

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-2e8b2191-12
0.554

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-3
0.554

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-6
0.554

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-14
0.554

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-11
0.554

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-7
0.554

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F

EDJ-MED-e69ed63d-17
0.553

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-8
0.553

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-13
0.553

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-e69ed63d-6
0.553

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-1
0.549

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncno2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-2
0.549

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-3
0.549

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncno2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-4
0.549

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-1
0.549

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC4(O)CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-41558c53-14
0.549

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-b4d6b7fc-2
0.548

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-5
0.547

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-d165ed91-3
0.547

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-d165ed91-4
0.544

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-4
0.544

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-12
0.544

View
NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-2
0.543

View
NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-5
0.543

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-18
0.542

View
COC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-1
0.541

View
COC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-2
0.541

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-4
0.540

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-7
0.540

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-12
0.540

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-15
0.540

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-e69ed63d-15
0.539

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-14
0.538

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-16
0.538

View
N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-6
0.538

View
N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-2
0.538

View
O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-eb111c00-3
0.538

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2
0.537

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-2
0.537

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-3
0.537

View
O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-3
0.537

View
CS(=O)(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-4
0.537

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-2
0.537

View
COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-2
0.536

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-e69ed63d-3
0.535

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-2
0.534

View
C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-1
0.533

View
C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-5
0.533

View
CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

ALP-POS-b3e0acc5-1
0.532

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-1
0.532

View
CCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-3
0.532

View
CCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-4
0.532

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-4
0.530

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Sat, 16 Oct 2021 12:31:24 +0000