Molecule Details

MAR-TRE-a3327163-58 View Submission
COCCNc1oc(-c2ccccc2F)nc1C#N
Molecular Properties
SMILES:
COCCNc1oc(-c2ccccc2F)nc1C#N
MW: 261.09
Fraction sp3: 0.23
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 71.08
cLogP: 2.41
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6465789087
MolPort: MolPort-000-181-779

Aliphatic long chain

COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.810

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.682

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COCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-1c920f6f-84
0.682

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CN(C)CCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-83
0.667

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.592

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COCCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-84
0.548

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COCCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-0fda4e82-87
0.548

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

MAR-TRE-a3327163-100
0.521

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.507

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COCCNc1oc(-c2cccc(Cl)c2)nc1C#N

MAR-TRE-a3327163-89
0.500

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

MAR-TRE-a3327163-97
0.487

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

MAR-TRE-a3327163-93
0.461

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.420

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

MAR-TRE-a3327163-95
0.410

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COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.402

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COCCNc1oc(/C=C/c2cccs2)nc1C#N

MAR-TRE-0fda4e82-98
0.398

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.386

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.384

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.287

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.284

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Fc1ccccc1-c1nc(Cc2ccncc2)co1

IND-SYN-8bc6954a-1
0.277

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O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.276

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.274

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CNCc1cc(-c2ccccc2F)n(CNC)c1

MAK-UNK-0955449e-11
0.272

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CNCc1cc(-c2ccccc2F)n(Cn2ccnc2)c1

MAK-UNK-0955449e-6
0.250

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.243

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N#CCCn1nnc(-c2ccccc2F)n1

MAR-TRE-0fda4e82-45
0.241

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.237

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CCCn1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-24
0.235

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.235

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CC/C=C\Cn1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-20
0.233

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CNCc1cc(-c2ccccc2F)n(C(C)NC)c1

MAK-UNK-0955449e-7
0.233

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C=CCNc1oc(COc2cccc(Cl)c2)nc1C#N

MAR-TRE-6c5ef77a-80
0.232

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CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-11
0.230

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CNCc1cc(-c2ccccc2F)n(CC(C)O)c1

MAK-UNK-0955449e-23
0.230

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CNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2cccnc2)[nH]1

MAK-UNK-0955449e-29
0.229

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CNCc1cc(-c2ccccc2F)n(Cc2ccccc2C)c1

MAK-UNK-0955449e-26
0.228

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(CNc3ccc(C#N)cn3)nc2)c1

MAK-UNK-148caf23-17
0.226

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.226

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Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1

MAR-TRE-a3327163-47
0.226

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CNCc1cc(-c2ccccc2F)n(Cc2ccccc2)c1

MAK-UNK-0955449e-13
0.225

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-12
0.224

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.224

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

MAR-TRE-6c5ef77a-3
0.223

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CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1cc[nH]n1

MAK-UNK-0955449e-30
0.222

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CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.220

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N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1

MAK-UNK-148caf23-8
0.220

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CNCc1cc(-c2ccccc2F)n(CC/C=C/COC=O)c1

MAK-UNK-0955449e-10
0.220

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CNCc1cc(-c2ccccc2F)n(C(C)c2ccccc2)c1

MAK-UNK-0955449e-14
0.217

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O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-18
0.217

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CNCc1cc(-c2ccccc2F)n(CCCNC(=O)c2ccccc2)c1

MAK-UNK-0955449e-25
0.216

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CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1

UNK-CYC-68f84b31-36
0.216

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CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-148caf23-13
0.216

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.215

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CNCc1cc(-c2ccccc2F)n(CCC2CC2C)c1

MAK-UNK-0955449e-21
0.215

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CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1c(O)cc(C(=O)O)c(O)c1I

MAK-UNK-0955449e-31
0.214

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.214

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CNCc1cc(-c2ccccc2F)n(C(c2ccccc2)c2c[nH]nn2)c1

MAK-UNK-0955449e-16
0.214

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CNCc1cc(-c2ccccc2F)n(Cc2ccsc2)c1

MAK-UNK-0955449e-8
0.213

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CNCc1cc(-c2ccccc2F)n(Cc2c[nH]c3c(C#N)cnn3c2=O)c1

MAK-UNK-0955449e-27
0.212

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CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.212

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CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-5
0.212

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-19
0.212

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CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.210

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CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1

MAK-UNK-148caf23-6
0.210

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CNC(CNc1ccc(C#N)cn1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-10
0.210

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.210

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.208

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CCC(=O)OC(C)n1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-22
0.208

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CNCc1cc(-c2ccccc2F)n(COC2CCC(OC=O)CC2)c1

MAK-UNK-0955449e-17
0.208

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

MAR-TRE-a3327163-30
0.208

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COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.207

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CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.207

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CNCc1cc(-c2ccccc2F)n(C(=O)CCO)c1

MAK-UNK-0955449e-28
0.207

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CNCc1cc(-c2ccccc2F)n(C(O)c2ccccc2)c1

MAK-UNK-0955449e-12
0.204

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CNCc1cc(-c2ccccc2F)n(C(CCNC(=O)OC)c2cccnc2)c1

MAK-UNK-0955449e-4
0.204

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(F)c(NCCOC)nc(F)c1C#N

BEN-VAN-d2b455e2-11
0.203

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

MAR-TRE-6c5ef77a-17
0.202

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CNCc1cc(-c2ccccc2F)n(CC(N)c2ncc(C)c(C=O)n2)c1

MAK-UNK-0955449e-9
0.202

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CNCc1cc(-c2ccccc2F)n(C(CC(=O)OCCOC(C)=O)c2cccnc2)c1

MAK-UNK-0955449e-5
0.202

View
CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.200

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.200

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Cc1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)cncc1-c1ccccc1F

BEN-DND-a7517465-11
0.200

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.200

View
N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.200

View
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.200

View
CNCc1cc(-c2ccccc2F)n(C(C)NC(=O)CCCNC(C)=O)c1

MAK-UNK-0955449e-2
0.200

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-15
0.198

View
COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.198

View
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-15
0.198

View
COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.198

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

MAR-TRE-0fda4e82-74
0.197

View
CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.197

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

MAR-TRE-6c5ef77a-32
0.196

View
Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.196

View
COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.195

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-13
0.195

View
COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-2
0.195

View
CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.194

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

MAR-TRE-a3327163-18
0.194

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000