Molecule Details

MAR-TRE-2fd8122f-69 View Submission
N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1
Molecular Properties
SMILES:
N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1
MW: 276.1
Fraction sp3: 0.12
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 89.57
cLogP: 2.27
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z1939559535

too many cyano Groups (>1)

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

JOH-UNK-14e6adc5-2
0.492

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

ANN-UNI-26382800-3
0.492

View
N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.419

View
N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.419

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

MAR-TRE-67513f76-81
0.417

View
N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.408

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.403

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.403

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.403

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.403

View
N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.397

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

JOH-IMS-62aeb97d-2
0.394

View
N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.393

View
N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.392

View
CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-69
0.388

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.387

View
N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-2
0.387

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NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-51
0.386

View
CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.384

View
O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.384

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.383

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.381

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.381

View
N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.373

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

MAR-TRE-2fd8122f-79
0.373

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.371

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.370

View
N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.370

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

MED-UNK-e6e8ef8a-1
0.370

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

MED-UNK-e6e8ef8a-7
0.370

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.367

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.367

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.367

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.367

View
CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.367

View
CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.367

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CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.367

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.366

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.365

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

WIL-UNI-5578df48-15
0.364

View
N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.364

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.362

View
N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-7
0.360

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

MAR-TRE-7f7bb9f0-49
0.360

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.360

View
N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.360

View
CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.359

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CCCc1ccc(C(NC(=O)Nc2cccnc2)C(C)C)cc1

SAD-SAT-689b7d5a-6
0.358

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.357

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O

KEI-TRE-d5e2018a-43
0.357

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.356

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.356

View
N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.355

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

MAR-TRE-67513f76-93
0.355

View
Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-29
0.354

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.354

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.354

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.354

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.353

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.353

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

MED-UNK-e6e8ef8a-5
0.351

View
Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.351

View
N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.351

View
N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.351

View
CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.351

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.351

View
C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.351

View
CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.350

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Cc1cc(C)cc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-17
0.350

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CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.350

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C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.350

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.349

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.349

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.349

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.348

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.348

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.347

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

MAR-TRE-3e4e6814-93
0.346

View
N#C/N=C(/Nc1cccnc1)Nc1cncc(C#N)c1

JAN-UNI-2e92c4b1-2
0.346

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.346

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CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.346

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CC(C)SCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-23
0.346

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CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1

STE-LAU-aafa5dff-1
0.345

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

ADA-UNI-f8e79267-11
0.345

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CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-24
0.345

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N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9
0.345

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.343

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.342

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.342

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.342

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.342

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-27
0.341

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COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.341

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Cc1cccc(C(NC(=O)CN)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-9
0.341

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.341

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.338

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.338

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.338

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N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.338

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CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-25
0.337

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Discussion:

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