Molecule Details

GAB-REV-70cc3ca5-3 View Submission
Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1
MW: 334.401
Fraction sp3: 0.2
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 114.18
cLogP: 1.47812
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-047-338-962
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-27

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.612

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Cc1ccncc1NC(=O)CCNc1ccc2[nH]ncc2c1

GAB-REV-70cc3ca5-12
0.551

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Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.545

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Cc1ccncc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)cc1

PED-UNI-292b67d6-1
0.533

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.515

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.500

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

GAB-REV-70cc3ca5-21
0.500

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COC(=O)c1cc(S(N)(=O)=O)ccc1CCC(=O)Nc1cnccc1C

PET-SGC-d0fd10df-1
0.494

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.493

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.492

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

RAL-THA-6b94ceba-13
0.487

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

PET-SGC-05cff2e1-1
0.483

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.480

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.474

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

MAK-UNK-372b0df5-3
0.473

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.472

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.472

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.470

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Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21

HAR-NEW-e34cb1ae-4
0.468

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

RAL-THA-6b94ceba-15
0.463

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.459

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.459

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.457

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Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21

MIH-UNI-6b9ca91a-3
0.453

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.453

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1

CHR-SOS-1f323c23-12
0.451

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

CHR-SOS-e960e883-5
0.448

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.446

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

NAU-LAT-0543f7f2-6
0.446

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.444

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.444

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCC1

CHR-SOS-1f323c23-9
0.440

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.438

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.438

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-e960e883-4
0.438

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.437

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.436

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

WIL-MOD-03b86a88-6
0.434

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

NAU-LAT-0543f7f2-7
0.434

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.432

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.432

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.431

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Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.430

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

NAU-LAT-0543f7f2-5
0.430

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

BEN-DND-09b88bf4-3
0.429

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

BEN-DND-6de5dfa0-3
0.429

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

NAU-LAT-3f5f3993-5
0.429

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

MAT-POS-590ac91e-11
0.429

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Cc1ccncc1NC(=O)CCSCC(NC=O)S(C)(=O)=O

MAK-UNK-372b0df5-2
0.427

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.427

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.427

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1

CHR-SOS-1f323c23-3
0.425

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.423

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CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.422

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

RAL-THA-6b94ceba-14
0.422

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Cc1ccncc1NC(=O)CCC1(N)c2cc(S(N)(=O)=O)ccc2CCC1CCN[SH](=O)=O

YUE-FRA-7d798063-1
0.422

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.421

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

BEN-DND-93268d01-13
0.421

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2oc(S(N)(=O)=O)cc12

NAU-LAT-0543f7f2-8
0.420

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.419

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.419

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.419

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.419

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.419

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.419

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.419

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.419

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.419

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

BEN-DND-09b88bf4-6
0.418

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

ANN-UNI-98d2bf15-2
0.418

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

BEN-DND-6de5dfa0-7
0.418

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.416

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.416

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.413

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.413

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Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21

ASH-UNK-40b46b30-10
0.409

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.408

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

MAT-POS-590ac91e-15
0.408

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.408

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

EDJ-MED-3c65e9ce-1
0.408

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.408

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

BEN-DND-93268d01-8
0.408

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.407

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Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1

DAR-DIA-0cde14eb-78
0.407

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Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.405

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

RAL-THA-6b94ceba-12
0.405

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.405

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.403

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.403

View
Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.403

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.403

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

DAR-DIA-0cde14eb-61
0.402

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

DAR-DIA-0cde14eb-64
0.402

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

NIR-THE-b7e8e081-2
0.400

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

BEN-DND-6de5dfa0-16
0.400

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.400

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.400

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.400

View
Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.398

View
Cc1ccncc1NC(=O)Cc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-63
0.398

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Discussion:

Contributor: Gabriel Grand, Reverie Labs, Inc. - Thu, 26 Mar 2020 17:41:57 +0000