Molecule Details

MAR-TRE-e86a56b5-93 View Submission
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
Molecular Properties
SMILES:
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
MW: 483.18
Fraction sp3: 0.29
HBA: 8
HBD: 0
Rotatable Bonds: 7
TPSA: 112.65
cLogP: 3.77
Covalent Warhead: ✗
Covalent Fragment: ✗

Acrylonitriles

Carboxylic acid esters

aliphatic ester, not lactones

too many cyano Groups (>1)

Ketone

Ester

COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21

MAR-TRE-e86a56b5-68
0.390

View
COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1

MAR-TRE-e86a56b5-22
0.382

View
COc1ccc([C@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1

MAR-TRE-e86a56b5-16
0.353

View
COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1

MAR-TRE-e86a56b5-82
0.342

View
COc1ccc([C@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1

MAR-TRE-e86a56b5-23
0.315

View
COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.258

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

MAR-TRE-1c920f6f-94
0.257

View
COc1ccc([C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c(OC)c1

MAR-TRE-e86a56b5-3
0.246

View
COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.242

View
COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.240

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

MAR-TRE-a3327163-82
0.234

View
CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.231

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

MAR-TRE-6c5ef77a-16
0.226

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

MAR-TRE-1c920f6f-97
0.224

View
COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.221

View
COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.220

View
N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.216

View
COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.216

View
COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-94
0.215

View
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1

MAR-TRE-fffca54f-100
0.215

View
COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC

MAR-TRE-e86a56b5-7
0.215

View
COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.214

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

MAR-TRE-a3327163-40
0.210

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

MAR-TRE-6c5ef77a-10
0.210

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.207

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

MAR-TRE-6c5ef77a-25
0.206

View
COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.206

View
CC(NC(=O)CCl)c1cc(Cl)cc(C(=O)C2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-6
0.205

View
COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.204

View
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-46
0.204

View
COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.204

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

MAR-TRE-a3327163-88
0.204

View
N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.200

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

MAR-TRE-6c5ef77a-12
0.200

View
COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.200

View
COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-2
0.198

View
COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.198

View
CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.197

View
COc1ccc(C(=O)CCNC(CO)C(=O)O)cc1

MAR-TRE-fd17a9b8-61
0.196

View
CC1OC(CN2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1

MAK-UNK-af83ef51-25
0.195

View
COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.195

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

MAR-TRE-1c920f6f-17
0.195

View
COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.194

View
Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.194

View
CCOC(=O)COc1nc(C)c(Br)c(COC)c1C#N

MAR-TRE-6c5ef77a-99
0.194

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)nc3n2C)cc1

DRA-CSI-0a78d9ba-16
0.194

View
COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-16
0.194

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-7
0.193

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-17
0.193

View
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.193

View
COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.193

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.192

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.192

View
CCCCN1C(=O)CC(C(=O)Nc2cccnc2)C1c1ccc(OC)cc1

MAR-TRE-2fd8122f-75
0.192

View
CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C

MAT-POS-b5746674-63
0.191

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

MAR-TRE-1c920f6f-90
0.191

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

MAR-TRE-1c920f6f-15
0.191

View
COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.191

View
COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.190

View
COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.190

View
COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(N)nc3)CCC(=O)N2C)cc1

MAR-TRE-b77b7921-72
0.190

View
COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.190

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)nc3n2C)cc1

DRA-CSI-0a78d9ba-15
0.190

View
COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-1
0.190

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

MAR-TRE-0fda4e82-6
0.189

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-9
0.189

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

MAR-TRE-6c5ef77a-23
0.189

View
COc1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-57
0.189

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

MAR-TRE-14ce9fd6-77
0.189

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

PET-SGC-cb62ec31-1
0.189

View
COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)cc1

MAR-TRE-2fd8122f-48
0.189

View
COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.188

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

MAR-TRE-1c920f6f-96
0.188

View
COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-04c86cea-57
0.188

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

MAR-TRE-6c5ef77a-76
0.188

View
COc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-be9e6f63-1
0.188

View
COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-80
0.188

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)Cc4ccc(Cl)cc4)nc3n2C)cc1

DRA-CSI-0a78d9ba-14
0.187

View
COc1ccc2c(c1)OC[C@@H]2CC(=O)Nc1nncn1C1CC1

JAG-UCB-c61058a9-31
0.187

View
COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.187

View
COc1ccc(C(=O)OCC(CCc2ccc(C)cc2)c2cccc3c2CC(=O)C3)cc1

KEW-UNK-a6a4efcf-1
0.186

View
CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.186

View
CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.186

View
CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76
0.186

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

MAR-TRE-0fda4e82-80
0.186

View
COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1

ALE-EST-30179844-1
0.185

View
COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-18
0.185

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

MAR-TRE-6c5ef77a-85
0.185

View
N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.184

View
COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1

JUL-TUD-06b2044f-38
0.184

View
COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.184

View
CCc1nc(SC(C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-82
0.184

View
COc1ccc(C(CCO)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-47
0.183

View
COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.183

View
Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.183

View
CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.183

View
COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-26
0.183

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1

MAR-TRE-3e4e6814-2
0.183

View
COc1ccc(C2CC(C)N(S(=O)(=O)c3cccnc3)C2)cc1

AUS-ARG-7cfdce8f-2
0.183

View
COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.183

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:00:53 +0000