Molecule Details

MAR-TRE-6c5ef77a-25 View Submission
COc1ccc(NC(=O)NC(C)(C)C#N)cc1
Molecular Properties
SMILES:
COc1ccc(NC(=O)NC(C)(C)C#N)cc1
MW: 233.12
Fraction sp3: 0.33
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 74.15
cLogP: 2.12
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9464632971
MolPort: MolPort-000-478-758

cyanohydrin

N-C-Hal or cyano methyl

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

MAR-TRE-a3327163-40
0.448

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

MAR-TRE-1c920f6f-97
0.382

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

MAR-TRE-a3327163-88
0.375

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

MAR-TRE-6c5ef77a-67
0.356

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

MAR-TRE-a3327163-82
0.351

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C=CC(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1

RAL-MED-9a5eb9cb-13
0.342

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)C(C)(C)C

RAL-MED-9a5eb9cb-16
0.342

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

MAR-TRE-0fda4e82-74
0.339

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

MAR-TRE-a3327163-71
0.338

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

MAR-TRE-6c5ef77a-16
0.333

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C)C(=O)Nc1ccc(OC)cc1

RAL-MED-9a5eb9cb-18
0.333

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.329

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.328

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

RAL-MED-9a5eb9cb-14
0.321

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

MAR-TRE-1c920f6f-59
0.317

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

MAR-TRE-0fda4e82-41
0.316

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

RAL-MED-9a5eb9cb-7
0.315

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

MAR-TRE-f5c2d31c-76
0.311

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COc1ccc(NC(=O)C(C)Sc2nc(N)cc(O)n2)cc1

MAR-TRE-f5c2d31c-60
0.306

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

RAL-MED-9a5eb9cb-6
0.303

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-7
0.302

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.298

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1

RAL-MED-9a5eb9cb-3
0.298

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)C1CCCC1

RAL-MED-9a5eb9cb-17
0.298

View
C=CC(=O)N(c1ccc(C(C)(C)O)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RIT-AID-af4ac3d4-1
0.295

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.294

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COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.293

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C)(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-2
0.287

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

JOH-UNI-c7afdb96-1
0.286

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

MAR-TRE-799db12b-41
0.286

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C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-47
0.284

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.281

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-27
0.281

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

MAR-TRE-6a44bbf2-77
0.279

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COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1

DAN-MCD-0c04f563-1
0.279

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COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.278

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.275

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.273

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.273

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

MAR-TRE-66ac689e-23
0.271

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

MAR-TRE-6c5ef77a-62
0.271

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.270

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CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-1
0.270

View
COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.268

View
CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.267

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

MAT-POS-162a9720-11
0.267

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COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COC3CCN(C(=O)CCl)CC3C)cc2)cc1

DAV-UNK-07f953a2-2
0.266

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

MAR-TRE-6c5ef77a-35
0.265

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.265

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C=CC(=O)N(C1CCCC1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-8
0.264

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C=CC(=O)N(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

BRU-LEF-973da26b-1
0.264

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O=C(Nc1ccc(Cl)cc1)Nc1cc[nH]c1

CAS-DEP-751a2458-4
0.262

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C=CC(=O)N(c1ccccn1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

BRU-LEF-e1854a6f-1
0.261

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C/C=C/C(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-4
0.261

View
COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-98
0.261

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.260

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

MAR-TRE-a3327163-100
0.260

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COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-30
0.258

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COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-23
0.258

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.254

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

MAR-TRE-a3327163-95
0.253

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.253

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.253

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C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-12
0.253

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COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.250

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.250

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

MAR-TRE-1c920f6f-90
0.250

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

MAR-TRE-e86a56b5-83
0.250

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.250

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COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)/C=C/CN(C)C)c2ccc(C(F)(F)F)cc2)cc1

RAL-MED-9a5eb9cb-5
0.247

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-5
0.247

View
COc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)cc1

TAT-ENA-80bfd3e5-31
0.247

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

MAR-TRE-6c5ef77a-32
0.247

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

MAR-TRE-0fda4e82-59
0.247

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.247

View
Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.246

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

MAR-TRE-14ce9fd6-59
0.246

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

MAR-TRE-14ce9fd6-78
0.246

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

LON-WEI-1908424e-12
0.246

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

JOH-UNI-c7afdb96-16
0.246

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

MAR-TRE-6c5ef77a-57
0.246

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

MAR-TRE-a3327163-54
0.246

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

MAR-TRE-6c5ef77a-12
0.244

View
COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.244

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.243

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

MAR-TRE-a3327163-63
0.243

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

MAR-TRE-d0525fbf-31
0.242

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-8f408cad-10
0.242

View
CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.241

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

MAR-TRE-6c5ef77a-74
0.241

View
COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91
0.240

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

MAR-TRE-799db12b-46
0.240

View
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cncnc3)cc2)c(OC)c1

MAR-TRE-a9136c7b-9
0.238

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CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-5
0.237

View
CCCCOc1ccc(NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1

GAB-FAC-da17721d-1
0.237

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.237

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

MAR-TRE-66ac689e-57
0.236

View
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)cc1

KEI-TRE-d5e2018a-67
0.235

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

JOH-UNI-c7afdb96-12
0.235

View
COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.235

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Discussion:

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