Molecule Details

MAR-TRE-6c5ef77a-53 View Submission
Cc1nc(C#N)c(NCc2ccco2)o1
Molecular Properties
SMILES:
Cc1nc(C#N)c(NCc2ccco2)o1
MW: 203.07
Fraction sp3: 0.2
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 74.99
cLogP: 2.06
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3725111112
MolPort: MolPort-000-657-537

COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.508

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

MAR-TRE-a3327163-47
0.438

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.321

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ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.319

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

MAR-TRE-1c920f6f-87
0.300

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

MAR-TRE-a3327163-89
0.296

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.294

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.291

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COCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-1c920f6f-84
0.291

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CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

MAR-TRE-9c797165-10
0.287

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COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.287

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.284

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.278

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

MAR-TRE-0fda4e82-86
0.277

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Fc1cccc(CNCc2ccco2)c1

AAR-POS-0daf6b7e-36
0.275

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.275

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

MAR-TRE-a3327163-100
0.269

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O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

MAR-TRE-9c797165-8
0.268

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COCCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-0fda4e82-87
0.268

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COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.265

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OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-89
0.264

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.262

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.262

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

MAR-TRE-a3327163-83
0.262

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

MAR-TRE-a3327163-93
0.259

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

MAR-TRE-0fda4e82-98
0.259

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

MAR-TRE-fd17a9b8-81
0.258

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COc1ncccc1NC(=O)C(=O)NCc1ccco1

MAR-TRE-67513f76-100
0.253

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COCCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-84
0.253

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

MAR-TRE-a3327163-97
0.253

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

UNK-CYC-68f84b31-36
0.250

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O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28
0.250

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.247

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

MAR-TRE-a3327163-95
0.247

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.247

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.247

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Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.245

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.244

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Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccco3)c2=O)cc1

MAR-TRE-74c6519b-40
0.242

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Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)NCc4ccco4)CC3)nc2)cc1

MAR-TRE-3e4e6814-13
0.242

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccco3)c3cccnc32)cc1

MAR-TRE-74c6519b-92
0.242

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N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12

UNK-UNK-2ede4078-36
0.242

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

MAR-TRE-6c5ef77a-80
0.241

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.241

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.239

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-85
0.239

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CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-82
0.238

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-65
0.238

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.231

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.231

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Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29
0.231

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.231

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-44
0.231

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O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1

MAR-TRE-799db12b-93
0.230

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CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-15
0.229

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.229

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N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-1
0.227

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CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-67513f76-10
0.226

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

MAR-TRE-0fda4e82-96
0.225

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.223

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.222

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.221

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[O-][S+](Cc1ccco1)SCc1ccco1

TIA-UNK-70c9651e-1
0.221

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Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.220

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O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-60
0.218

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O=S1(=O)CCN(Cc2ccco2)CC1

MAT-POS-162a9720-12
0.217

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

MAR-TRE-0fda4e82-60
0.217

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O=C1CC(c2ccc(S(=O)(=O)NCc3ccco3)cc2)CN1

MAR-TRE-fd17a9b8-21
0.217

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.217

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccco1

MAR-TRE-9c797165-23
0.216

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COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-46
0.216

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CCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-60
0.216

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O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.216

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.215

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O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1

MAR-TRE-fd17a9b8-19
0.215

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.214

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.213

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.213

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccco1

MAR-TRE-fd17a9b8-28
0.213

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.211

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

MAR-TRE-6c5ef77a-92
0.211

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CCOc1cnc(-c2c(C)cc(Cl)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-19
0.209

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.209

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-61
0.208

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-39
0.207

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-39
0.207

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

MAR-TRE-a3327163-92
0.207

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O=S(=O)(NCCc1ccccc1)c1cc(F)cc(CNCc2ccco2)c1

SUG-SAT-4be79373-5
0.207

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Cl[Au+]=c1n(Cc2ccco2)ccn1Cc1ccco1

MAR-TRE-d3c2bf0e-41
0.206

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.205

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.204

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Cc1ccc(N(Cc2ccco2)C(=O)Cn2nnc3ccccc3c2=O)cc1

UNK-UNK-2ede4078-72
0.204

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.204

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Fc1cccc(CNCc2ccco2)c1-c1cnc(N2CCC3(CCOC3)C2)cn1

RAF-UNK-26121f85-10
0.204

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.203

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1

AAR-UNI-c25c2f1e-35
0.202

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

MAR-TRE-0fda4e82-85
0.202

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

MAR-TRE-0fda4e82-94
0.202

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Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N

HAO-BIO-c9aafde3-9
0.202

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Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N

LON-WEI-1908424e-14
0.202

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Discussion:

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