Molecule Details

RYA-UNI-9b5114df-1 View Submission
O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
MW: 418.0
Fraction sp3: 0.05
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 59.06
cLogP: 5.65
Covalent Warhead: ✗
Covalent Fragment: ✗

beta-keto/anhydride

Ketone

Dye 11

4-halopyridine

oxy-amide

CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.554

View
O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1

RYA-UNI-f0c985f9-1
0.538

View
COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.463

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.461

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.461

View
O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.453

View
Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-ddb41b15-1
0.416

View
Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-18
0.398

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.398

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.398

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.398

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.398

View
Cc1ccncc1NC(=O)C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-19
0.396

View
CC(C(=O)Nc1cnccc1C(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-5
0.395

View
CC(C(=O)Nc1cnccc1C(F)(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-6
0.395

View
Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.393

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.393

View
CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.384

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C

JAN-GHE-83b26c96-10
0.384

View
Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.374

View
Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.371

View
CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.371

View
O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-10
0.370

View
CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1

JAN-GHE-83b26c96-3
0.370

View
Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

SAM-UNK-2684b532-3
0.362

View
Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

TRY-UNI-9f475305-3
0.362

View
CC(=O)Nc1cnccc1-c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-13
0.361

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.360

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

JIN-POS-6dc588a4-4
0.360

View
CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.359

View
CC(=O)Nc1cnccc1-c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-12
0.354

View
CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.351

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.348

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.348

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.347

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.347

View
Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.347

View
COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.347

View
CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.345

View
Cc1ccncc1NC(=O)c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-22
0.343

View
CC(=O)Nc1cnccc1-c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-11
0.343

View
Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-15
0.341

View
Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.341

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.337

View
Cc1ccncc1NC(=O)c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-21
0.333

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.333

View
N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.333

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.333

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.333

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.330

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.329

View
CC(C)c1ncncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-6
0.326

View
NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.322

View
NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.322

View
Cc1noc(Oc2cc(Cl)cc(CC(=O)Nc3cnccc3Cl)c2)n1

RYA-UNI-011d65ab-1
0.317

View
CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-1
0.315

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.315

View
COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.315

View
CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-19
0.315

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.314

View
Cc1ccncc1NC(=O)C(=O)c1cccc(Cl)c1

MAK-UNK-6ca90168-24
0.314

View
CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.312

View
NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.311

View
Cc1ccncc1NC(=O)c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-20
0.311

View
CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.310

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.308

View
O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.308

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.308

View
Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-10
0.307

View
Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-22
0.307

View
Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.307

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.305

View
COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.305

View
CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.304

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.299

View
CNC(COC(C)C)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-7
0.298

View
O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7
0.298

View
O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.298

View
O=C(Nc1cccc(Cl)c1)C(c1cccnc1)N1C(=O)C=CC1=O

JAN-GHE-d851b096-2
0.298

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.298

View
COc1cccc(C(O)C(=O)Nc2cnccc2C)c1

BAR-COM-0f94fc3d-19
0.297

View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CCCO1)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-3
0.296

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.296

View
CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-4
0.296

View
Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1

TRY-UNI-2eddb1ff-3
0.295

View
Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-3
0.295

View
Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1

EDG-MED-0da5ad92-19
0.295

View
O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.294

View
NS(=O)(=O)c1ccncc1NC(=O)C(=O)c1cccc(Cl)c1

SAD-SAT-1b030f84-3
0.293

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9
0.293

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.293

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.293

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.293

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.293

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.293

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.293

View
Cc1ccncc1NC(=O)C(C)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-18
0.292

View
CC(=O)Nc1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-1
0.291

View
O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.291

View
C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.291

View

Discussion:

Contributor: Ryan Gerrard, University of Leeds - Thu, 25 Mar 2021 12:02:25 +0000