Molecule Details

MIC-UNK-2744a8e2-13 View Submission
Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1
Molecular Properties
SMILES:
Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1
MW: 348.16
Fraction sp3: 0.3
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 94.88
cLogP: 2.86
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

Dipeptide

CCC(=N)N

AAR-POS-d2a4d1df-17

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
1.000

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Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.702

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CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C

MIC-UNK-2744a8e2-2
0.688

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.687

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Cc1ccncc1C(NC(=O)CCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-12
0.667

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Cc1ccncc1C(NC(=O)CCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-10
0.667

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)NCc1cccc(C#N)c1

MIC-UNK-2744a8e2-1
0.663

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Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-14
0.652

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Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.644

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Cc1ccncc1C(NC(=O)NCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-8
0.625

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Cc1ccncc1C(NC(=O)NCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-6
0.618

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.610

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Cc1ccncc1C(NC(=O)NCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-7
0.604

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Cc1ccncc1C(NC(=O)NCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-9
0.604

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.459

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

DAR-DIA-23aa0b97-4
0.407

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

ANN-UNI-26382800-4
0.388

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

DAR-DIA-23aa0b97-5
0.388

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

WAR-XCH-eb7b662f-1
0.388

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

JOR-UNI-61e7b1d5-2
0.388

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.372

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Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.366

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.365

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

GAB-REV-70cc3ca5-19
0.365

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.360

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.359

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

TRY-UNI-714a760b-20
0.355

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

MAK-UNK-c749d764-9
0.351

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

TRY-UNI-714a760b-22
0.347

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.341

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.340

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CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1

AAR-UNI-c25c2f1e-74
0.340

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.339

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.333

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N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)c1

NIM-UNI-310206f0-21
0.327

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

JOR-UNI-61e7b1d5-9
0.327

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.327

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

MAT-POS-590ac91e-14
0.326

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.326

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.326

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-22
0.321

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N#Cc1cccc(NC(=O)Nc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-11
0.320

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.319

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.318

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N#Cc1cccc(NC(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c1

NIM-UNI-310206f0-35
0.316

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N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-5
0.315

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.313

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

ANN-UNI-26382800-5
0.312

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.312

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CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.311

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.311

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.311

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.311

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

MED-UNK-e6e8ef8a-3
0.311

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.309

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.309

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.309

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Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.308

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CC(=O)NC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-3
0.308

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.302

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

MAR-TRE-2fd8122f-57
0.301

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CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.300

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.300

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N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1

SAD-SAT-24589cd1-1
0.300

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

TRY-UNI-9f475305-1
0.300

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C=CC(=O)N1Cc2ccccc2C(c2cccc(C#N)c2)C1C(=O)Nc1cnccc1C

TRY-UNI-9f475305-12
0.300

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N#Cc1cccc(N(CC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-20
0.299

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CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1

BAR-COM-4e090d3a-20
0.297

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.297

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.297

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N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-18
0.296

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C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-2
0.295

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.295

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.295

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.294

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Cc1ccncc1-n1cc(Cc2cccc(C#N)c2)nn1

ALP-POS-95b75b4d-12
0.294

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.293

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.293

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.293

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N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-02570321-1
0.292

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-14
0.291

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N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.291

View
Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl

MIC-UNK-e8a42ca9-2
0.291

View
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-6
0.291

View
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-3
0.291

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

MAT-POS-590ac91e-15
0.290

View
N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.289

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.287

View
CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.287

View
N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-24
0.286

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

MAK-UNK-f203cb68-19
0.286

View
C=CC(=O)N(c1cc(C(C)(C)C#N)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-32
0.284

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.284

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.284

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.284

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Cc1ccncc1-c1nnc(Cc2cccc(C#N)c2)o1

ALP-POS-95b75b4d-13
0.284

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-23
0.283

View
C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-3
0.283

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.283

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Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.283

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Discussion:

Contributor: Michal K - Thu, 28 May 2020 09:34:28 +0000