Molecule Details

MAK-UNK-72659d64-7 View Submission
CN(C(=O)CCl)c1cnc(C#N)nc1
Molecular Properties
SMILES:
CN(C(=O)CCl)c1cnc(C#N)nc1
MW: 210.03
Fraction sp3: 0.25
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 69.88
cLogP: 0.55
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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

MAK-UNK-72659d64-6
0.520

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

MAK-UNK-72659d64-14
0.469

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

MAK-UNK-72659d64-13
0.464

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

MAK-UNK-72659d64-5
0.444

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

MAK-UNK-72659d64-3
0.420

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

MAK-UNK-72659d64-15
0.417

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.404

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.400

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

MAK-UNK-72659d64-2
0.396

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

MAK-UNK-849bee6c-14
0.389

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

MAK-UNK-72659d64-16
0.382

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

MAK-UNK-72659d64-8
0.373

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.370

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

MAK-UNK-72659d64-9
0.362

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.357

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.356

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.349

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.349

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.349

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

MAK-UNK-849bee6c-7
0.333

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

MAK-UNK-849bee6c-9
0.329

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.326

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.326

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.326

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CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F

YOI-UNK-144e4c15-3
0.324

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

MAK-UNK-72659d64-11
0.323

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.318

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.318

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

MAK-UNK-849bee6c-4
0.308

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

MAK-UNK-849bee6c-12
0.308

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

MAK-UNK-849bee6c-16
0.308

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.300

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

MAK-UNK-72659d64-12
0.298

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

MAK-UNK-72659d64-10
0.296

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

MAK-UNK-72659d64-1
0.293

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

VIK-SYN-9a3d118a-8
0.290

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.283

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.283

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.283

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.278

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.278

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CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.276

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

MAK-UNK-72659d64-4
0.274

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

SAD-SAT-6b5a89f0-3
0.273

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

AAR-RCN-67438d21-1
0.273

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.272

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.272

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.271

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

MAK-UNK-72659d64-18
0.267

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

MAK-UNK-72659d64-17
0.263

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

YOI-UNK-144e4c15-1
0.261

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.259

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.259

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.259

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.256

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.255

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.255

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.255

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.254

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.254

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CC(C)NC(=O)N(C)CCN(C)C(=O)CCl

VIK-SYN-9a3d118a-7
0.250

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.246

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CNC(=O)N(C)CCN(C)C(=O)CCl

VIK-SYN-bf9c9ac8-5
0.245

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.245

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.244

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CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1

VIK-SYN-9a3d118a-6
0.242

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CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1

VIK-SYN-bf9c9ac8-8
0.242

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.242

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.241

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.241

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.241

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

BRU-LEF-ae0885ba-1
0.240

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

DAR-DIA-fb20be43-4
0.240

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

PAU-UNI-52c0427f-1
0.240

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.240

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

MAK-UNK-849bee6c-23
0.239

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.239

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.239

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.237

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.237

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.237

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

MAK-UNK-849bee6c-26
0.237

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CCc1nc(C2C(F)C2F)ncc1NC(=O)CCl

YOI-UNK-97f54f0c-1
0.235

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CS(=O)(=O)CCN(C(=O)CCl)c1ccc(CO)cc1

THO-SYG-98fc3427-3
0.234

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.234

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CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-5
0.234

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.234

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

JIN-POS-6dc588a4-24
0.234

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.233

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.233

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CN(C(=O)Cc1cccc(Cl)c1)c1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-3fc3434e-10
0.233

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CN(C(=O)Cc1cccc(Cl)c1)c1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-ee5ed7c8-10
0.233

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.233

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NCN(C(=O)CCl)c1ccc(F)cc1

MAK-UNK-e0fdfe28-1
0.232

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

MAK-UNK-849bee6c-3
0.230

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

MAK-UNK-849bee6c-13
0.230

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

MAK-UNK-849bee6c-17
0.230

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.230

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

YOI-UNK-144e4c15-2
0.230

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.229

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Discussion:

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