Molecule Details

PET-SGC-a8a902d9-1 View Submission
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1
MW: 345.468
Fraction sp3: 0.44
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 65.46
cLogP: 2.97812
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2020-07-21

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

ALP-POS-90c18d1d-1
0.718

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Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.674

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.642

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.489

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.487

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.444

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.436

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Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.429

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.427

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.427

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.426

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

SAM-UNK-2684b532-10
0.426

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.426

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

BEN-DND-22e6b372-2
0.420

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

TRY-UNI-9f475305-1
0.420

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Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C

DOU-UNK-b5326f8f-18
0.418

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

BEN-DND-6de5dfa0-15
0.416

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.413

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.410

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.407

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.405

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

BEN-DND-6de5dfa0-14
0.404

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Cc1ccncc1NC(=O)CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-3
0.402

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Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1

ASH-UNK-40b46b30-8
0.402

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

BEN-DND-93268d01-8
0.400

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

EDJ-MED-3c65e9ce-1
0.400

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Cc1ccncc1NC(=O)CN1CCn2c(C)cnc2C1

BEN-DND-6de5dfa0-8
0.398

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

BEN-DND-6de5dfa0-1
0.398

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.398

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

BEN-DND-09b88bf4-2
0.398

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

BEN-DND-03406596-7
0.398

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.398

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.398

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

BEN-DND-6de5dfa0-16
0.393

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

NIR-THE-b7e8e081-2
0.393

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.393

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.393

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.393

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.389

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.388

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

BEN-DND-6de5dfa0-5
0.386

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

NAU-LAT-3f5f3993-5
0.386

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

BEN-DND-6de5dfa0-3
0.386

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

BEN-DND-09b88bf4-3
0.386

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.386

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

BEN-DND-09b88bf4-8
0.385

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.383

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

NIR-THE-b7e8e081-1
0.382

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.380

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.380

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

BEN-DND-6de5dfa0-7
0.378

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

BEN-DND-09b88bf4-6
0.378

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.376

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Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O

MAK-UNK-372b0df5-3
0.375

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Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1

BEN-DND-6de5dfa0-9
0.372

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.372

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.371

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

BEN-DND-6de5dfa0-6
0.370

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.369

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

GAB-REV-70cc3ca5-19
0.368

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

BEN-DND-09b88bf4-1
0.368

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

BEN-DND-6de5dfa0-2
0.368

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

PET-SGC-d5b502b1-1
0.368

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

WIL-WAB-6ef46ddb-1
0.368

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Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.367

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Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-61
0.366

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.365

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.365

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

NAU-LAT-3f5f3993-1
0.365

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Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.365

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.364

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

NAU-LAT-3f5f3993-2
0.364

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

MAK-UNK-f203cb68-3
0.361

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

RED-SAT-26a928c9-1
0.361

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

ANU-UNK-2781581f-1
0.361

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.360

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.360

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.357

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.357

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.357

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.357

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.357

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.357

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Cc1ccncc1NC(=O)CN(C)c1cccc(-c2ccn[nH]2)c1

GAB-REV-70cc3ca5-1
0.356

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.356

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccs2)CC1

MAK-UNK-902cc841-15
0.354

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3
0.354

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Cc1ccncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-4
0.354

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Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.353

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

BEN-DND-6de5dfa0-10
0.352

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.352

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.352

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.352

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

MAT-POS-590ac91e-15
0.352

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.351

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.351

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.351

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Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.351

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CC(=O)Nc1cnccc1C(c1ccsc1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-18
0.351

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

SIM-DEM-4fb93ec7-1
0.351

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Discussion:

Contributor: PETER BROWN, SGC, Univ Toronto - Thu, 26 Mar 2020 14:53:13 +0000