Molecule Details

MAR-TRE-6c5ef77a-99 View Submission
CCOC(=O)COc1nc(C)c(Br)c(COC)c1C#N
Molecular Properties
SMILES:
CCOC(=O)COc1nc(C)c(Br)c(COC)c1C#N
MW: 342.02
Fraction sp3: 0.46
HBA: 6
HBD: 0
Rotatable Bonds: 6
TPSA: 81.44
cLogP: 2.11
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1824852923
MolPort: MolPort-002-087-478

Carboxylic acid esters

Filter9_metal

aliphatic ester, not lactones

aryl bromide

Ester

COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-94
0.737

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.377

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.338

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.297

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CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-a3327163-10
0.291

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

MAR-TRE-a3327163-6
0.280

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.278

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Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.278

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.263

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CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.259

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COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N

MAR-TRE-6c5ef77a-5
0.256

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.253

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.250

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

MAR-TRE-a3327163-21
0.247

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.244

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C=COC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-25
0.244

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

MAR-TRE-a3327163-8
0.244

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.241

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.239

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.237

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

MAR-TRE-0fda4e82-30
0.237

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.237

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.236

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COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.233

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.233

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

MAR-TRE-6c5ef77a-23
0.232

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.229

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COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1

MAR-TRE-0fda4e82-59
0.229

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.227

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COCc1cc(C)nc(SCC(=O)NC(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-9
0.225

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

MAR-TRE-6c5ef77a-15
0.224

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.222

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

MAR-TRE-85681e92-37
0.222

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.221

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.219

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.217

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.216

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.216

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.214

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CCOC(=O)COc1cccc2c(=O)n(Cc3ccc(C(=O)OC)cc3)cnc12

MAR-LAB-ff9967db-34
0.214

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.213

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.212

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.211

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.211

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.211

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COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N

MAR-TRE-6c5ef77a-28
0.208

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

MAR-TRE-14ce9fd6-86
0.207

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.207

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COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.207

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

MAR-TRE-6c5ef77a-3
0.207

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.207

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CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-100
0.207

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Cc1nc(SCC(=O)Nc2sc(C)c(C)c2C#N)[nH]c(=O)c1CCO

MAR-TRE-a3327163-2
0.206

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.204

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.204

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.204

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CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-85
0.204

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c(=O)c1CCO

MAR-TRE-0fda4e82-61
0.204

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.203

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CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.203

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.202

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.202

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.202

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.202

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.202

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.202

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COCc1ncc(NS(=O)(=O)c2ccc(C3(C#N)CC3)cc2)c(C)n1

VIJ-CYC-1a381570-2
0.200

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.200

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.200

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.200

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

MAR-TRE-0fda4e82-100
0.200

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.198

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N

MAR-TRE-0fda4e82-53
0.198

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

MAR-TRE-0fda4e82-91
0.198

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

MAR-TRE-a3327163-11
0.198

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.198

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CCOC(=O)/C(C#N)=C1\C=CN(C)C(C)=N1

MAR-TRE-6c5ef77a-100
0.198

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.196

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CCOC(=O)C(=O)Nc1sc2c(c1C#N)CCC(C)C2

MAR-TRE-14ce9fd6-69
0.196

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.196

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.195

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.195

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CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC)cc2)N2C=C(C#N)C=C[C@@H]21

MAR-TRE-e86a56b5-93
0.194

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]c(=O)c1CCO

MAR-TRE-a3327163-27
0.194

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-0fda4e82-13
0.194

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CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C

MAR-TRE-6c5ef77a-71
0.193

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.193

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

MAR-TRE-87acfbcc-82
0.193

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

MAR-TRE-85681e92-35
0.192

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.191

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.191

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

MAR-TRE-1c920f6f-98
0.191

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CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C

MAR-TRE-14ce9fd6-70
0.190

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

MAR-TRE-6c5ef77a-12
0.190

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)oc1C

MAR-TRE-0fda4e82-43
0.190

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

MAK-UNK-72659d64-7
0.189

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Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.189

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.188

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

MAK-UNK-72659d64-15
0.188

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CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.188

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000