Molecule Details

MAK-UNK-f2409524-26 View Submission
CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1
Molecular Properties
SMILES:
CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1
MW: 301.434
Fraction sp3: 0.56
HBA: 3
HBD: 2
Rotatable Bonds: 7
TPSA: 54.02
cLogP: 3.7987
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Unbranched chain

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CC(=O)Nc1cnccc1CCC/C=C(\C)NC1CCCCC1

MAK-UNK-f2409524-27
0.628

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CC(=O)Nc1cnccc1CCC/N=C/NC1CCCCC1

MAK-UNK-f2409524-1
0.620

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CC(=O)Nc1cnccc1CCC/N=C(\N)NC1CCCCC1

MAK-UNK-f2409524-2
0.536

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.536

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.512

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.512

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CC(=O)Nc1cnccc1CCCn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-24
0.478

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.430

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.423

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CC(=O)Nc1cnccc1CCCN/C(=N\C1CCCCC1)SC1OCC(O)C1O

MAK-UNK-f2409524-29
0.416

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CC(=O)Nc1cnccc1CNC(=O)C(NC(C)=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-31
0.415

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.411

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.411

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CC(=O)Nc1cnccc1CCC1NCc2cn(C3CCCCC3)nc21

MAK-UNK-f2409524-25
0.400

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.388

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.388

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CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.386

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.386

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CC(=O)NCc1cc2c(cc1CCCCCc1ccncc1NC(C)=O)OCO2

NAT-WAB-78d8bb1c-2
0.383

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CC(=O)Nc1cnccc1CN1CC(=O)C(CNC(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-34
0.382

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.381

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.381

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CC(=O)Nc1cnccc1CC(C)Cn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-23
0.378

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.373

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.371

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CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.365

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.364

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.360

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

DAR-DIA-03336633-4
0.358

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.356

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CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.356

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.344

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.341

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CC(=O)Nc1cnccc1NC(C=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-19
0.340

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(NC(=O)CCc2ccccc2)c1

MAK-UNK-f2409524-35
0.336

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.333

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.333

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.333

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.333

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.327

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.326

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CC(=O)Nc1cnccc1NC1CCC(C2CCCCC2)CC1

MAK-UNK-f2409524-22
0.326

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.320

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.319

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.319

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.317

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

MAK-UNK-f203cb68-1
0.317

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CCN/C=C1/C(=O)C(c2ccncc2NC(C)=O)=NC=C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-17
0.316

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.312

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.309

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.307

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CC(=O)Nc1cnccc1CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-2
0.306

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.306

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.306

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CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.304

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O=C(CC12CCC(CC1)C2)Nc1cnccc1CO

CHA-KIN-ceadbd93-1
0.303

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.303

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.296

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O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-9
0.295

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.294

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.293

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.292

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.291

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.290

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.289

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

MAT-POS-590ac91e-14
0.289

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.289

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

LON-WEI-adc59df6-8
0.286

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Cc1ccncc1NC(=O)N(CCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-1
0.284

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.284

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.284

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.284

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Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.283

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.282

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.282

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NC(=O)CCCN(C(=O)Nc1cnccc1CNC(=O)NCCO)C1CCCCC1

CHA-KIN-6d173bb5-2
0.282

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.281

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.280

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.279

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.279

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.279

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CC(=O)NCc1cc2c(cc1CCCC(=O)Nc1cnccc1C)OCO2

NAT-WAB-78d8bb1c-1
0.279

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Cc1ccncc1NC(=O)N(CCCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-2
0.279

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.278

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Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCCc1ccn[nH]1)C1CCCCC1

CHA-KIN-cd2ef30b-3
0.278

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Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.278

View
Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCc1ccn[nH]1)C1CCCCC1

CHA-KIN-cd2ef30b-2
0.277

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.276

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CC[C@H]1CC=C([C@@H](O)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)C(=O)C1

NAM-UNK-f7c77a48-2
0.276

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.276

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

MED-UNK-e6e8ef8a-1
0.276

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.276

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.275

View
NS(=O)(=O)CCCN(C(=O)Nc1cnccc1CNC(=O)NCCO)C1CCCCC1

CHA-KIN-6d173bb5-1
0.274

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

MAT-POS-590ac91e-13
0.274

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CNS(=O)(=O)NCCCCN(C(=O)Nc1cnccc1C)C1CCCCC1

CHA-KIN-f512e507-3
0.274

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.273

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.273

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.273

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.273

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Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 05:07:15 +0000