Molecule Details

MAR-TRE-2fd8122f-67 View Submission
CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1cccnc1
Molecular Properties
SMILES:
CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1cccnc1
MW: 306.17
Fraction sp3: 0.47
HBA: 4
HBD: 3
Rotatable Bonds: 5
TPSA: 100.19
cLogP: 0.83
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2697323499

Long aliphatic chain

Dipeptide

CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.463

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.429

View
O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.418

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.411

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.404

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.391

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.388

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.387

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.385

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.385

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.385

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.385

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.385

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CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-58
0.384

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.383

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.381

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CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4
0.375

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.373

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.373

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COC(=O)CC(NC(C)=O)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-79
0.371

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.369

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.369

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.368

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.368

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COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-22
0.366

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CC(C)(C)c1cc(N)cc(NC(=O)Nc2cccnc2)c1

SAD-SAT-689b7d5a-3
0.366

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.365

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.365

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.364

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.364

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Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.362

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.362

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CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-3e4e6814-93
0.361

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.359

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.359

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.359

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.358

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.358

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CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-98
0.355

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.354

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.354

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CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C

JOH-IMS-62aeb97d-2
0.353

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.352

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.352

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.351

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.351

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Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-40
0.351

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.348

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.348

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.348

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.348

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.348

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.348

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.348

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.348

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.348

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.347

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.343

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.343

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.343

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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.343

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.343

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.343

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.343

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.343

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.342

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COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C

SAD-SAT-689b7d5a-8
0.342

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.342

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.342

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CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-2
0.342

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CC(=O)Nc1ccc(SCCCC(=O)Nc2cccnc2)nn1

MAR-TRE-3e4e6814-28
0.342

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.338

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.338

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.338

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.338

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.338

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.338

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CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.338

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-129dcd6f-3
0.338

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.338

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.333

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.333

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.333

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.333

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.333

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.333

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.333

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CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1

MAR-TRE-f6f5f473-75
0.333

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O=C(Nc1cccnc1)C1c2ccccc2Oc2ccccc21

MAR-TRE-f6f5f473-78
0.333

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.333

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Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.333

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.333

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.333

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.333

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.333

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CC(C)(C)c1cccc(N(C(=O)Nc2cccnc2)c2ccc3cnccc3c2)c1

BEN-BAS-e0d85f98-1
0.329

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.329

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CC(=O)Nc1cnccc1-c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-5
0.329

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.329

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COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.329

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:50:02 +0000