Molecule Details

TRY-UNI-9f475305-12 View Submission
C=CC(=O)N1Cc2ccccc2C(c2cccc(C#N)c2)C1C(=O)Nc1cnccc1C
Molecular Properties
SMILES:
C=CC(=O)N1Cc2ccccc2C(c2cccc(C#N)c2)C1C(=O)Nc1cnccc1C
MW: 422.17
Fraction sp3: 0.15
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 86.09
cLogP: 3.93
Covalent Warhead: ✔️
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

MIH-UNI-e573136b-13
0.386

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C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1

TRY-UNI-9f475305-9
0.379

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

GAB-REV-70cc3ca5-19
0.374

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

TRY-UNI-714a760b-24
0.373

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

TRY-UNI-714a760b-22
0.371

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

TRY-UNI-714a760b-20
0.365

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O=C(Nc1ccncc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

DAV-CRI-1c77f7a9-7
0.348

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.341

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O=C(Nc1cccnc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

DAV-CRI-1c77f7a9-6
0.339

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.337

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

MAR-TRE-4b834d9a-26
0.336

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.333

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.333

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.331

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.330

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.324

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.324

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.321

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.320

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O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-4
0.320

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

SAD-SAT-7d5528d9-7
0.319

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.318

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

MIC-UNK-e8a42ca9-2
0.317

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.314

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Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-12
0.314

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.314

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.314

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CC(=O)N1CCN2[C@H](C(=O)Nc3cnccc3C)COC[C@H]2C1

BEN-DND-6de5dfa0-12
0.313

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.313

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Cc1ccncc1NC(=O)[C@@H]1CCc2ccc(Cl)cc21

ADA-UCB-6c2cb422-2
0.312

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.311

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Cc1ccncc1NC(=O)C1C2CCOCC21

MAT-POS-590ac91e-28
0.311

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.311

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.308

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Cc1ccncc1NC(=O)C1CCC2(Cc3cccc2c3)C1

SAD-SAT-7d5528d9-26
0.308

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N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-2
0.306

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.306

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.306

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Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-3
0.306

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Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-6
0.306

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CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.304

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

EDG-MED-0da5ad92-11
0.303

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Cc1ccncc1NC(=O)CN1CCN(C)CC1=O

BEN-DND-22e6b372-2
0.303

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

JAN-GHE-83b26c96-20
0.303

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.302

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Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-4
0.302

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.302

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.302

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.302

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Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-3
0.302

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.301

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.300

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.300

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.299

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.299

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.298

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

MIC-UNK-2744a8e2-4
0.298

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

MIC-UNK-df342a3f-2
0.298

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.297

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Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.297

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.296

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.296

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Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-12
0.295

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.295

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Cc1ccncc1NC(=O)C1CCC2(CC2)C1

MAT-POS-590ac91e-21
0.295

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.295

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

BAR-COM-0f94fc3d-25
0.295

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CCOc1cccc(C2c3ccccc3CN(C(C)=O)C2Cc2c[nH]c3ncccc23)c1

DOU-UNK-b5326f8f-15
0.293

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Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.293

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CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.293

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.292

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.291

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CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C

MIC-UNK-2744a8e2-2
0.291

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-15
0.291

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.291

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Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-15
0.290

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Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-18
0.290

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CC1COC(CO)CN1Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

MAK-UNK-748f8b7a-9
0.290

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Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.290

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.290

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.289

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1

CHR-SOS-6c45c019-8
0.289

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.289

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1C#Cc1cccnc1

DAV-CRI-1c77f7a9-3
0.289

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Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1

DAV-CRI-1c77f7a9-5
0.289

View
Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.288

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-17
0.288

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

JAN-GHE-83b26c96-22
0.287

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

EDG-MED-0da5ad92-10
0.287

View
Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.287

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-11
0.287

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CNC(=O)CN1CCN(C)CC1C(=O)Nc1cnccc1C

SIM-DEM-4fb93ec7-1
0.287

View
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.287

View
Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1

GAB-REV-70cc3ca5-7
0.287

View
Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.286

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.286

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.286

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.286

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.286

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C=CC(=O)Nc1ccccc1Nc1cnccc1C

LON-WEI-af038623-7
0.286

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Discussion:

Contributor: Tryfon Zarganis, University of Oxford - Mon, 11 May 2020 23:37:23 +0000