Molecule Details

ADA-UCB-6c2cb422-6 View Submission
Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O
Molecular Properties
SMILES:
Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O
MW: 321.07
Fraction sp3: 0.06
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 58.68
cLogP: 3.73
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.506

View
Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.395

View
Cc1nn(C)cc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1

DAR-DIA-5d6f1b43-26
0.366

View
CN1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-18
0.364

View
Cc1cc(C)n(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-23
0.360

View
CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-20
0.350

View
Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.349

View
Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.345

View
Cc1ccccc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-31
0.343

View
CNc1nccc(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-28
0.343

View
Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1

JAN-GHE-83b26c96-24
0.341

View
O=c1c(-c2cncc3ccccc23)cccn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-2
0.341

View
Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.337

View
Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.333

View
Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.333

View
O=c1c(-c2cncc3ccccc23)cc(C2CCCCC2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-22
0.330

View
Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-10
0.327

View
Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-6
0.323

View
Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1

JAN-GHE-83b26c96-25
0.318

View
Cc1c(-c2ccccc2Cl)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-32
0.317

View
Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.313

View
CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.312

View
Cc1nn(C)cc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-25
0.311

View
O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.310

View
CNc1nccc(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-27
0.310

View
Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.309

View
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(N3CCCC3=O)c2)c1=O

BEN-VAN-5787f7d3-7
0.308

View
Cc1ccncc1C1CCN(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-6
0.308

View
Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.308

View
Cc1cc(C)n(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-24
0.306

View
O=c1c(-c2cncc3ccccc23)cc(-c2ccnc(NC3CC3)n2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-30
0.302

View
Cc1ccncc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O

MAK-UNK-9e4a73aa-31
0.299

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.299

View
Cc1ccncc1-c1ccc(=O)n(-c2cccc(NC(=O)c3ccco3)c2)c1

BEN-VAN-5787f7d3-4
0.298

View
COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1

ADA-UCB-6c2cb422-7
0.298

View
Cc1ccncc1-c1ccc(=O)n(-c2cccc(C(=O)Nc3ccco3)c2)c1

BEN-VAN-5787f7d3-5
0.295

View
Cc1ccncc1-c1nnc(Cc2cccc(C#N)c2)o1

ALP-POS-95b75b4d-13
0.295

View
Cc1ccncc1NS(=O)(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-17
0.292

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

MAK-UNK-f203cb68-18
0.292

View
Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1

JAN-GHE-83b26c96-21
0.291

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

BAR-COM-0f94fc3d-38
0.290

View
Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.290

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

MAK-UNK-6ca90168-23
0.289

View
Cc1ccncc1Nc1c(Nc2cccc(Cl)c2)c(=O)c1=O

DAR-DIA-2964957d-2
0.289

View
Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.289

View
Cc1c(-c2ccncc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-15
0.288

View
O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.287

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.287

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.287

View
Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.287

View
Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.287

View
Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-5
0.286

View
Cc1ccccc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1C

DAR-DIA-5d6f1b43-16
0.286

View
Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.284

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

TRY-UNI-714a760b-20
0.283

View
CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.282

View
Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.281

View
Cc1c(-c2ccnc(NC3CC3)n2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-29
0.281

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

EDG-MED-0da5ad92-3
0.281

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

EDG-MED-0da5ad92-19
0.281

View
CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.280

View
Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.279

View
Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.278

View
O=c1c2cc(F)c(Cl)cc2n(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-3
0.278

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

JAN-GHE-83b26c96-22
0.278

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

EDG-MED-0da5ad92-10
0.278

View
Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl

MIC-UNK-e8a42ca9-2
0.276

View
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1=O

BEN-VAN-5787f7d3-9
0.276

View
Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1

BEN-VAN-5787f7d3-8
0.275

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

JAN-GHE-83b26c96-4
0.275

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

JAN-GHE-83b26c96-5
0.275

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

TRY-UNI-2eddb1ff-5
0.275

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

TRY-UNI-2eddb1ff-4
0.275

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

TRY-UNI-714a760b-18
0.275

View
Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1

ALP-POS-95b75b4d-11
0.274

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1

BAR-COM-0f94fc3d-25
0.274

View
Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.274

View
Cc1ccncc1N(C#CC#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-6
0.273

View
Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-15
0.273

View
Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.272

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

JAN-GHE-83b26c96-23
0.272

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

EDG-MED-0da5ad92-5
0.272

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.272

View
CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-6
0.271

View
COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.270

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.270

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

MAK-UNK-6ca90168-24
0.270

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.269

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.269

View
Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1

GAB-REV-70cc3ca5-19
0.268

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

MAK-UNK-f203cb68-9
0.267

View
Cc1c(-c2ccccc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-14
0.267

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

JAN-GHE-83b26c96-10
0.266

View
Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.265

View
Cc1ccncc1N(C(=O)/C=C/C#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-4
0.265

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.264

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.264

View
CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.263

View
Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.263

View
Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.261

View

Discussion:

Contributor: Adam Smalley, UCB - Fri, 19 Jun 2020 18:39:43 +0000