Molecule Details

MAK-UNK-72659d64-2 View Submission
N#Cc1ncc(CNC(=O)CCl)cn1
Molecular Properties
SMILES:
N#Cc1ncc(CNC(=O)CCl)cn1
MW: 210.03
Fraction sp3: 0.25
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 78.67
cLogP: 0.2
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.500

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.490

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.480

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.462

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.446

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.444

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N#Cc1nc(CNC(=O)CCl)c(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-18
0.444

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.396

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.389

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.385

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.381

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.377

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.373

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.364

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.364

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.356

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.351

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.344

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.340

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.339

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.338

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.333

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.333

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.333

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.324

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.321

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.321

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.317

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.317

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.317

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.316

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.316

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.312

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.312

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.310

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.308

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.304

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.304

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.304

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.291

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.288

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.288

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.286

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.286

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.286

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.279

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.279

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.276

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2nc(C#N)ncc2NC(=O)CCl)c1

MAK-UNK-849bee6c-26
0.272

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.271

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.271

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.271

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.270

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.270

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.270

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.268

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.268

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.268

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.268

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.266

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.266

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.264

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.260

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.258

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.258

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.257

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cc(NC(=O)CCl)nc(C#N)n2)c1

MAK-UNK-849bee6c-25
0.256

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.253

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.253

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.253

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.250

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.250

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.250

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.250

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.250

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.250

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.250

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.250

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CCNc1cnc(C#N)nc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-23
0.247

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

TRY-UNI-1fd04853-8
0.247

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N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-35
0.247

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.247

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.246

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.246

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.246

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.244

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N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-3
0.244

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.243

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.241

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.241

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.241

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.241

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CC(C)(O)CNC(=O)CCl

MAT-POS-162a9720-9
0.240

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.239

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.239

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.239

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.239

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N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.239

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.238

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CCNc1ccc(CNC(=O)CCCN2CCN(C(=O)CCl)CC2)cn1

MAK-UNK-af83ef51-31
0.238

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Discussion:

Contributor: Maksym Voznyy - Thu, 14 May 2020 16:19:19 +0000