Molecule Details

PAU-UNI-b6a619a1-1 View Submission
C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C
Molecular Properties
SMILES:
C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C
MW: 437.975
Fraction sp3: 0.38
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 63.05
cLogP: 4.70042
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.617

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.368

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.364

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.364

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

NIR-THE-b7e8e081-2
0.346

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

BEN-DND-6de5dfa0-16
0.346

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

SAM-UNK-2684b532-10
0.339

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.328

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.314

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.314

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.312

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.308

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.308

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.305

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.305

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.305

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.305

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.303

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.303

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

NAU-LAT-3f5f3993-1
0.302

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

NIR-THE-b7e8e081-1
0.300

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

SAD-SAT-7d5528d9-7
0.300

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

MAT-POS-590ac91e-19
0.298

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.298

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Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.296

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Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1

GAB-REV-70cc3ca5-23
0.296

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

ERI-UCB-5b47150d-6
0.295

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.295

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.295

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

ALP-POS-90c18d1d-1
0.294

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

NAU-LAT-3f5f3993-10
0.294

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

MAT-POS-590ac91e-14
0.294

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Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.293

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.292

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.292

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.292

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Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.292

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.292

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Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.291

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.291

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NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12

SEA-TRI-f744d433-1
0.290

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Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1

TRY-UNI-9f475305-5
0.290

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Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1

PET-SGC-01d224dd-1
0.290

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.290

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.290

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.290

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

TRY-UNI-9f475305-9
0.289

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.289

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

BEN-DND-03406596-7
0.288

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

BEN-DND-09b88bf4-2
0.288

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

BEN-DND-6de5dfa0-1
0.288

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

RED-SAT-26a928c9-1
0.288

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

ANU-UNK-2781581f-1
0.288

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.288

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1

SEL-UNI-49ab05bd-7
0.288

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

BEN-DND-93268d01-8
0.287

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

EDJ-MED-3c65e9ce-1
0.287

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.287

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

BEN-DND-6de5dfa0-10
0.287

View
Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1

ASH-UNK-40b46b30-11
0.287

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.287

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.287

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Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.286

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

EDG-MED-0da5ad92-5
0.286

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

BEN-DND-09b88bf4-6
0.286

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.286

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.286

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.286

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.286

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

BEN-DND-6de5dfa0-7
0.286

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-e960e883-5
0.285

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Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.285

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Cc1ccncc1NC(=O)N(CCCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-2
0.285

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

JAN-GHE-83b26c96-8
0.284

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

MAK-UNK-6ca90168-24
0.284

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.284

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CC(=O)NCC[C@H]1COc2c(NC(=O)Nc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-2
0.283

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

BEN-DND-22e6b372-2
0.283

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.283

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.283

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.283

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.283

View
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.282

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

GAB-REV-70cc3ca5-19
0.282

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

BEN-DND-09b88bf4-1
0.282

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

BEN-DND-6de5dfa0-2
0.282

View
Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.282

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.282

View
Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.282

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.282

View
Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.282

View
Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.281

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

NAU-LAT-a5c7d7cb-3
0.281

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

VLA-UCB-05e51b3f-2
0.281

View
C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12

SEL-UNI-49ab05bd-4
0.281

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

BEN-DND-6de5dfa0-15
0.281

View
Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-12
0.280

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.280

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.280

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.280

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Discussion:

Contributor: paul brear, University of Cambridge - Thu, 02 Apr 2020 16:16:41 +0000