Molecule Details

MAK-UNK-72659d64-16 View Submission
CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl
Molecular Properties
SMILES:
CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl
MW: 343.06
Fraction sp3: 0.46
HBA: 5
HBD: 0
Rotatable Bonds: 6
TPSA: 90.19
cLogP: 0.74
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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

MAK-UNK-72659d64-8
0.574

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

MAK-UNK-72659d64-6
0.481

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

MAK-UNK-72659d64-14
0.462

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

MAK-UNK-72659d64-12
0.444

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

MAK-UNK-72659d64-15
0.435

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

MAK-UNK-72659d64-7
0.382

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

MAK-UNK-72659d64-5
0.367

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

MAK-UNK-72659d64-10
0.345

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

MAK-UNK-72659d64-13
0.344

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CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.323

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

MAK-UNK-72659d64-9
0.297

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

MAK-UNK-72659d64-4
0.297

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

MAK-UNK-72659d64-17
0.288

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

VIK-SYN-bf9c9ac8-8
0.284

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

VIK-SYN-9a3d118a-6
0.284

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

MAK-UNK-72659d64-1
0.274

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

MAK-UNK-72659d64-3
0.271

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

MAK-UNK-72659d64-18
0.270

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.269

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.265

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

MAK-UNK-849bee6c-15
0.258

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

MAK-UNK-72659d64-2
0.258

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

VIK-SYN-9a3d118a-7
0.254

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

YOI-UNK-144e4c15-3
0.253

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

MAK-UNK-849bee6c-14
0.253

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

VIK-SYN-bf9c9ac8-5
0.250

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.250

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.250

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

MAK-UNK-72659d64-11
0.246

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Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.243

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

MAR-TRE-6a44bbf2-98
0.243

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.242

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CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl

MAR-TRE-6a44bbf2-46
0.240

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

VIK-SYN-9a3d118a-8
0.240

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CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1

ALE-UNK-fca05062-9
0.240

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CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

MAR-TRE-6a44bbf2-80
0.239

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

DAN-PUR-19f24f0c-2
0.238

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CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.237

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

MAK-UNK-849bee6c-8
0.236

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

AAR-POS-d2a4d1df-9
0.235

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

SAD-SAT-6b5a89f0-3
0.233

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Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.233

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.233

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.232

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.232

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CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-37
0.231

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

JOH-UNI-ee5ed7c8-9
0.230

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

JOH-UNI-3fc3434e-9
0.230

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Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.230

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.227

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.225

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

MAK-UNK-849bee6c-25
0.223

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1C

MAK-UNK-752736de-1
0.222

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

MAK-UNK-f983951f-26
0.222

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.222

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Cc1cc(CN(C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)no1

SIM-SYN-7db9eb24-2
0.221

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.220

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

MAK-UNK-849bee6c-2
0.220

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

MAK-UNK-849bee6c-7
0.220

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COC(=O)C(C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-64
0.219

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

MAK-UNK-849bee6c-16
0.218

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CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1CCNC1=O

JUL-TUD-06b2044f-65
0.218

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CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl

GIA-UNK-d2defdc3-9
0.218

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

MAK-UNK-849bee6c-9
0.217

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

NIR-THE-0d6461ce-7
0.217

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

SAD-SAT-d8079f6f-10
0.217

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-4
0.216

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

MAK-UNK-849bee6c-23
0.216

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

MAK-UNK-849bee6c-6
0.216

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.216

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O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.213

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.213

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

DAR-DIA-fb20be43-4
0.212

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

BRU-LEF-ae0885ba-1
0.212

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

PAU-UNI-52c0427f-1
0.212

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

THO-SYG-98fc3427-5
0.212

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

MAK-UNK-9955b1f3-5
0.212

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C=CC(=O)N(C)CCN(C)CC1=CNC2C=CC(C#N)=CC12

JAN-GHE-bf40f168-13
0.212

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.210

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.210

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.210

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Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)no1

DAR-DIA-6a508060-14
0.209

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

MAR-TRE-85681e92-35
0.209

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O=C(NCCCO)c1conc1CCl

MAR-TRE-a78003aa-68
0.209

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COC(=O)C(C(C)=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-96
0.209

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CCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-87
0.209

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

YOI-UNK-4c10088f-2
0.209

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.208

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CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-50
0.208

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-7
0.208

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O=C(CCNC(=O)c1conc1CCl)c1ccccc1

MAR-TRE-a78003aa-29
0.208

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CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.208

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CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-24
0.207

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.207

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.207

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

MAK-UNK-849bee6c-3
0.207

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

MAK-UNK-849bee6c-13
0.207

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

MAK-UNK-849bee6c-17
0.207

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

MAK-UNK-f983951f-23
0.206

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Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.206

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Discussion:

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