Molecule Details

TRY-UNI-2eddb1ff-3 View Submission
Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1
MW: 275.08
Fraction sp3: 0.21
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 54.88
cLogP: 3.18
Covalent Warhead: ✗
Covalent Fragment: ✔️
Order Status
Ordered: 2020-05-17
Synthesis Location: enamine
Shipped: 2020-06-30

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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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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

TRY-UNI-2eddb1ff-4
0.656

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

TRY-UNI-714a760b-18
0.656

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

JAN-GHE-83b26c96-4
0.656

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

JAN-GHE-83b26c96-5
0.656

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

TRY-UNI-2eddb1ff-5
0.656

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Cc1ccncc1NC(=O)c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-16
0.600

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.597

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.597

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Cc1ccncc1NC(=O)c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-17
0.556

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CC(=O)Nc1cnccc1-c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-7
0.538

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Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-8
0.532

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

JAN-GHE-83b26c96-9
0.529

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

TRY-UNI-714a760b-22
0.528

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

DAR-DIA-0cde14eb-11
0.520

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Cc1ccncc1NC(=O)c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-22
0.519

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

JAN-GHE-83b26c96-10
0.514

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CC(=O)Nc1cnccc1-c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-8
0.513

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.508

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.508

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.508

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.508

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

EDG-MED-0da5ad92-5
0.507

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-71
0.507

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Cc1ccncc1NC(=O)c1ccc(Cl)cc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-15
0.507

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

DAR-DIA-0cde14eb-10
0.507

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Cc1ccncc1NC(=O)c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-21
0.506

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.500

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-70
0.500

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-13
0.500

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.500

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.500

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-72
0.493

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-73
0.493

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Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.493

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

MAK-UNK-f203cb68-4
0.488

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

MAT-POS-1e5f28a7-1
0.486

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Cc1ccncc1NC(=O)C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-19
0.481

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

DAR-DIA-0cde14eb-15
0.481

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Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.477

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Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.477

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CC(=O)Nc1cnccc1-c1ccc(Cl)cc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-6
0.475

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

JAN-GHE-83b26c96-8
0.474

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-75
0.468

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Cc1ccncc1NC(=O)c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-14
0.468

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

WIL-MOD-03b86a88-3
0.468

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.464

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.457

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

TRY-UNI-9f475305-3
0.457

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

SAM-UNK-2684b532-3
0.457

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.456

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.456

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.456

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

MAK-UNK-f203cb68-3
0.456

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-26
0.453

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.451

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

MAK-UNK-6ca90168-24
0.451

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.449

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-25
0.447

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-27
0.442

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-28
0.442

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

NAU-LAT-a5c7d7cb-3
0.439

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

VLA-UCB-05e51b3f-2
0.439

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CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.438

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Cc1ccncc1NC(=O)c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-20
0.437

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

BEN-DND-6de5dfa0-10
0.437

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.437

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.437

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1

DAN-RED-da448e80-9
0.436

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.435

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CC(=O)Nc1cnccc1-c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-5
0.434

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COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.432

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.424

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CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.424

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-30
0.422

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COc1cccc(C(O)C(=O)Nc2cnccc2C)c1

BAR-COM-0f94fc3d-19
0.421

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.420

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.419

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.419

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

MAT-POS-590ac91e-11
0.418

View
CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.416

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.415

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.411

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

SAM-UNK-2684b532-5
0.410

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

SAM-UNK-2684b532-6
0.410

View
CC(=O)Nc1cnccc1-c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-12
0.409

View
COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-6c3d76b3-1
0.408

View
COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-0d6fb2dd-1
0.408

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

EDG-MED-0da5ad92-3
0.405

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

MAT-POS-590ac91e-14
0.405

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

EDG-MED-0da5ad92-19
0.405

View
COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.405

View
CC(=O)Nc1cnccc1-c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-13
0.402

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

MAK-UNK-f203cb68-18
0.400

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

EDG-MED-0da5ad92-10
0.400

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

JAN-GHE-83b26c96-22
0.400

View
Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.397

View
CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-14
0.395

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

ADA-UCB-6c2cb422-2
0.395

View
Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.394

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.394

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Discussion:

Contributor: Tryfon Zarganis, University of Oxford - Mon, 11 May 2020 12:25:47 +0000