Molecule Details

JOH-UNI-ededfdb6-3 View Submission
CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(N)ncc3ccccc23)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(N)ncc3ccccc23)C1
MW: 451.18
Fraction sp3: 0.29
HBA: 5
HBD: 3
Rotatable Bonds: 5
TPSA: 100.35
cLogP: 3.53
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(N)ncc3ccccc23)C1

JOH-UNI-ededfdb6-2
0.846

View
COc1ncc2ccccc2c1NC(=O)C1CN(CC(=O)NC(C)C)Cc2ccc(Cl)cc21

JOH-UNI-ededfdb6-7
0.750

View
CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cnc(N)c3ccccc23)C1

JOH-UNI-ededfdb6-5
0.670

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

JOH-UNI-ededfdb6-1
0.667

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(OC)ncc3ccccc23)C1

JOH-UNI-ededfdb6-6
0.629

View
COc1ncc(NC(=O)C2CN(CC(=O)NC(C)C)Cc3ccc(Cl)cc32)c2ccccc12

JOH-UNI-ededfdb6-8
0.611

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cnc(N)c3ccccc23)C1

JOH-UNI-ededfdb6-4
0.546

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

MAT-POS-4223bc15-23
0.542

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

MAT-POS-8293a91a-4
0.542

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

MAT-POS-8293a91a-5
0.542

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

MAT-POS-4223bc15-25
0.538

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

MAT-POS-5cd9ea36-15
0.527

View
C[C@H](NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)c1ccc([N+](=O)[O-])cc1

NIR-WEI-dcc3321b-4
0.520

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

MAT-POS-5cd9ea36-13
0.518

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

MAT-POS-4223bc15-21
0.509

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

EDJ-MED-c40d95bc-2
0.509

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

MAT-POS-4223bc15-22
0.505

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

MAT-POS-4223bc15-24
0.505

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

EDJ-MED-c82a5324-3
0.504

View
CC(=O)Nc1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)cc1

NIR-WEI-dcc3321b-6
0.500

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(C(F)F)c23)C1

MIC-UNK-51049f1a-3
0.496

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cnc(OC)c3ccccc23)C1

JOH-UNI-ededfdb6-9
0.496

View
[2H]c1ncc2ccccc2c1NC(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

JOH-UNI-3267ef54-3
0.492

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

EDJ-MED-c82a5324-2
0.491

View
*c1ncc2ccccc2c1NC(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

JOH-UNI-7e3f498e-2
0.487

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

RAL-THA-ee48ba5f-5
0.486

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(Cl)ccc23)C1

EDJ-MED-7889e8da-3
0.482

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)C1

EDJ-MED-0186a59b-2
0.482

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3c(C(F)F)ncc4ccccc34)C2)CC1

JOH-UNI-2440d4f3-1
0.479

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)C1

MAT-POS-2e8b2191-10
0.479

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-0186a59b-4
0.478

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Br)c23)C1

MIC-UNK-51049f1a-4
0.478

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

MAT-POS-97ec4bd1-3
0.475

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3c(F)ncc4ccccc34)C2)CC1

JOH-UNI-2440d4f3-3
0.471

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

RAL-THA-ee48ba5f-4
0.469

View
CCN1CCN(c2ccc(NC(=O)CN3Cc4ccc(Cl)cc4C(C(=O)Nc4cncc5ccccc45)C3)cc2)CC1

NIR-WEI-dcc3321b-1
0.465

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

EDJ-MED-e9a22d5d-1
0.464

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)OCc1ccccc1

EDJ-MED-c40d95bc-1
0.463

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

EDJ-MED-7889e8da-5
0.462

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

EDJ-MED-0186a59b-3
0.462

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-0186a59b-1
0.462

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

ALP-POS-6f6ae286-5
0.462

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-f06bfa8e-2
0.462

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-7889e8da-1
0.462

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

MIC-UNK-482af05e-2
0.460

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

MAT-POS-4223bc15-27
0.460

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2nncn2C2CC2)C1

EDJ-MED-fb79a796-1
0.459

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(C)(=O)=O)ccc23)C1

EDJ-MED-4f4dd660-1
0.459

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(C)c23)C1

MAT-POS-13080fc6-5
0.458

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-5
0.458

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

MAT-UNK-35705829-1
0.457

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

EDJ-MED-fa7708b3-1
0.457

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

RAL-THA-ee48ba5f-1
0.457

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

MAT-POS-61f37a1a-12
0.455

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

PET-UNK-162c14b2-1
0.455

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

RAL-THA-ee48ba5f-2
0.453

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

MIC-UNK-482af05e-1
0.452

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1

PET-UNK-c6bcc80b-2
0.451

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)C1

MAT-POS-b4d6b7fc-1
0.451

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1

PET-UNK-c6bcc80b-9
0.451

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)Nc1cccc(N2CCOCC2)c1

NIR-WEI-dcc3321b-2
0.450

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1)NC1CC1

EDJ-MED-ede277f6-9
0.450

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

MAT-POS-4223bc15-28
0.448

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

MAT-POS-4223bc15-26
0.447

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

CLI-TLC-36f34aa2-1
0.445

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC12CC3CC(CC(O)(C3)C1)C2

NIR-WEI-dcc3321b-5
0.445

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC#N)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-ede277f6-6
0.444

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-ede277f6-8
0.444

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(N(C)S(C)(=O)=O)ccc23)C1

MAT-POS-b4d6b7fc-3
0.444

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)Nc1ccc2scnc2c1

NIR-WEI-dcc3321b-3
0.443

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)cc(C)c23)C1

MAT-POS-13080fc6-6
0.443

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(COC)ccc23)C1

ALP-POS-1460fd94-1
0.443

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-4
0.443

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

MAT-UNK-f490e871-1
0.441

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

MAT-UNK-04ae9652-1
0.441

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(C)(=N)=O)ccc23)C1

EDJ-MED-4f4dd660-3
0.440

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

MAT-POS-4223bc15-20
0.440

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

RAL-THA-6e4c80cf-2
0.440

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

EDJ-MED-fa7708b3-2
0.438

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

RAL-THA-6e4c80cf-1
0.438

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

MAT-POS-4223bc15-19
0.438

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(=O)(=O)N(C)C)ccc23)C1

EDJ-MED-4f4dd660-5
0.437

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1)NC1CC1

EDJ-MED-ede277f6-7
0.434

View
N#CC1CN(S(=O)(=O)CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

RAL-THA-ee48ba5f-3
0.434

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

RAL-THA-ee48ba5f-6
0.433

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

BEN-DND-f2e727cd-6
0.432

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

MAT-POS-dd3ad2b5-1
0.432

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

MAT-POS-5cd9ea36-4
0.432

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

PET-UNK-5ba9a1cb-3
0.430

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncns2)Cc2ccc(Cl)cc21

PET-UNK-5ba9a1cb-2
0.430

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

EDJ-MED-7f6e5b75-1
0.429

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

EDJ-MED-76744c27-5
0.429

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

MAT-POS-5cd9ea36-19
0.429

View
CN(C)C(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-009f762b-5
0.429

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

MAT-POS-4223bc15-6
0.426

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

RAL-THA-a9c31980-3
0.425

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

JOH-UNI-6b98e24c-1
0.425

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

EDJ-MED-43f8f7d6-3
0.425

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

MAT-POS-24589f88-2
0.425

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

MAT-POS-dd3ad2b5-3
0.425

View

Discussion:

Contributor: John Spencer, University of Sussex - Tue, 09 Nov 2021 18:19:58 +0000