Molecule Details

MIH-UNI-e573136b-13 View Submission
Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl
Molecular Properties
SMILES:
Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl
MW: 391.902
Fraction sp3: 0.22
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 45.23
cLogP: 4.54112
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

AAR-POS-d2a4d1df-2

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

View
NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

View

O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Nc1cccnc1

DAV-CRI-1c77f7a9-2
0.667

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-1
0.474

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

DAV-CRI-1c77f7a9-6
0.469

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

DAV-CRI-1c77f7a9-7
0.469

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

DAV-CRI-1c77f7a9-3
0.449

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-7
0.430

View
Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1

DAV-CRI-1c77f7a9-5
0.420

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

JAV-UNI-4503e1e6-1
0.412

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cnc2[nH]cccc1-2

MIH-UNI-e573136b-14
0.389

View
O=C(CCl)N1Cc2ccccc2C(c2ccc(F)cc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-8
0.388

View
C=CC(=O)N1Cc2ccccc2C(c2cccc(C#N)c2)C1C(=O)Nc1cnccc1C

TRY-UNI-9f475305-12
0.386

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

DAV-CRI-1c77f7a9-4
0.374

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

BEN-DND-6de5dfa0-16
0.366

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

NIR-THE-b7e8e081-2
0.366

View
Cc1ccncc1N[C@@H]1C[C@@H](c2ccccc2)C[C@H](N)O1

MIH-UNI-3396182e-10
0.347

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.346

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.337

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.337

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.330

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.330

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.326

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.319

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.319

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.318

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.318

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.317

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.317

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.315

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.309

View
Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.309

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.308

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.308

View
Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.305

View
Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.304

View
Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.304

View
Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.304

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.301

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(/C=C(/c2ccccc2)C(F)(F)F)c1

MAT-POS-f42f3716-8
0.301

View
Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.300

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

DAR-DIA-0cde14eb-6
0.300

View
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.300

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.299

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.299

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.299

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.299

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2
0.298

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

EDJ-MED-3c65e9ce-1
0.298

View
Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.298

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

BEN-DND-93268d01-8
0.298

View
Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.298

View
Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-17
0.297

View
Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.297

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.295

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.293

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.293

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

ERI-UCB-5b47150d-6
0.293

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.293

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.293

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

BEN-DND-22e6b372-2
0.293

View
Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.292

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.292

View
Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.292

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

MAT-POS-590ac91e-14
0.292

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.291

View
Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.291

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.291

View
Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.290

View
Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.290

View
Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.290

View
Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.290

View
CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.290

View
Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.290

View
Cc1ccncc1NC(=O)C12CCC(CO1)C2

MAT-POS-590ac91e-29
0.289

View
COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.289

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

SIM-DEM-4fb93ec7-1
0.288

View
CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.288

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

MIC-UNK-df342a3f-2
0.288

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.287

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.287

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.287

View
Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.287

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.287

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

MAT-POS-590ac91e-26
0.287

View
Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.287

View
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1

CHR-SOS-1f323c23-4
0.287

View
Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.287

View
C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.286

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.286

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

NIR-THE-b7e8e081-1
0.286

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.286

View
O=C(CCl)N1CC2C(=CC=C2C2CN(C(=O)CCl)Cc3ccccc32)C(c2ccccc2)C1

JAR-IMP-ed466bb3-2
0.286

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1

MAT-POS-044491d2-3
0.284

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

MAT-POS-590ac91e-15
0.284

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

MAT-POS-590ac91e-8
0.284

View
CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.284

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.283

View
Cc1nnc(C2Cc3ccccc3CN2C(=O)CCl)o1

NAU-LAT-64f4b287-5
0.283

View
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.283

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.283

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

MAR-TRE-4b834d9a-26
0.282

View

Discussion:

Contributor: Mihaela Smilova, University of Oxford - Thu, 02 Apr 2020 23:58:58 +0000