Molecule Details

JOH-UNI-c7afdb96-11 View Submission
Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1
Molecular Properties
SMILES:
Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1
MW: 258.321
Fraction sp3: 0.4
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 69.96
cLogP: 2.6885
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine SCR: Z638737654
Mcule: MCULE-9076702411
MolPort: MolPort-009-076-281
Order Status
Shipped: 2020-05-07

beta-keto/anhydride

Ketones

aliphatic ketone not ring and not di-carbonyl

Ketone

Long aliphatic chain

oxy-amide

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

JOH-UNI-c7afdb96-13
0.603

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.419

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.393

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CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.391

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CCc1nc(SC(C)C(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-91
0.390

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Cc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-78
0.371

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.342

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

JOH-UNI-c7afdb96-8
0.333

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

JOH-UNI-c7afdb96-7
0.324

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

JOH-UNI-c7afdb96-6
0.315

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.309

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

MAR-TRE-6c5ef77a-62
0.295

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.288

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Cc1ccc(NC(=S)NN2CCOCC2)cc1

MAR-LAB-ca4662a6-9
0.284

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.282

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.274

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.274

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.273

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.271

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.271

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CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F

JOH-UNI-c7afdb96-9
0.269

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Cc1ccc(NC(=O)C(CCO)n2cc(S(C)(=O)=O)c3cc(C(=O)O)ccc32)cc1

JPB-FNM-d51b4696-1
0.267

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.265

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.263

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CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F

JOH-UNI-c7afdb96-10
0.263

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.258

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.257

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Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.256

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Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.256

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.253

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CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1

MAT-POS-3d050446-1
0.250

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.247

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Cc1ccc(CCCNC(=O)CC(C)O)cc1

NEL-UNI-1464a899-7
0.243

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.242

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.240

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(C)cc3)c2)nc1

MAR-TRE-74c6519b-14
0.239

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C=CC(=O)NC(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-7
0.235

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Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-48
0.234

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.233

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.233

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.232

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCC(C)C)c2)nc1

MAR-TRE-67513f76-21
0.232

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Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.231

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Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1

MAR-TRE-1c920f6f-24
0.230

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C[C@H](C(=O)Nc1ccc(N)nc1)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O

MAR-TRE-7f7bb9f0-11
0.229

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Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-2
0.229

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N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(F)c2)ccc1=O

JAN-GHE-4287bd1a-3
0.228

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

MAR-TRE-2fd8122f-69
0.228

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.228

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

AAR-UNI-c25c2f1e-74
0.227

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CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.227

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CCc1nc(SC(C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-73
0.226

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.225

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.224

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1

MAR-TRE-04c86cea-67
0.222

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.222

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.222

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Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.222

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CCc1nc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-94
0.222

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CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-21
0.221

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Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1

MAT-POS-b5746674-125
0.221

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CCOc1ccc(NC(=O)CSc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-6c5ef77a-12
0.220

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CCc1nc(SCC(=O)NCC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-4
0.220

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.219

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.219

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CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-100
0.218

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.218

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.217

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.217

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COc1ccc(NC(=O)NC(C)(C)C#N)cc1

MAR-TRE-6c5ef77a-25
0.217

View
N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.217

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.216

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

MAK-UNK-72659d64-3
0.215

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.215

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

MAT-POS-590ac91e-14
0.215

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.215

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CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.215

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.214

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CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.214

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.214

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Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-40
0.214

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C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-c7afdb96-17
0.214

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.214

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

MAR-TRE-85681e92-35
0.214

View
CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.213

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.213

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

MIC-UNK-2744a8e2-13
0.213

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

MIC-UNK-1e397c67-1
0.213

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1

MAR-TRE-9c797165-67
0.212

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CCCC(C(=O)Nc1cncnc1)c1ccc(O)c(O)c1

MAR-TRE-85681e92-56
0.212

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

TRY-UNI-9f475305-10
0.212

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CC(=O)Nc1ccc(CCNC(=O)NCc2cccc(C#N)c2)cc1

AAR-UNI-c25c2f1e-56
0.212

View
CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.211

View
C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.211

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.211

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.211

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.211

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Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-4d77710c-4
0.211

View
Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.211

View
Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-5e7d1b3e-4
0.211

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 30 Apr 2020 10:35:31 +0000