Molecule Details

MAR-TRE-c8530538-85 View Submission
Cc1ccn2c(=O)cc(CN3C(=O)COc4cccnc43)nc2c1
Molecular Properties
SMILES:
Cc1ccn2c(=O)cc(CN3C(=O)COc4cccnc43)nc2c1
MW: 322.11
Fraction sp3: 0.18
HBA: 6
HBD: 0
Rotatable Bonds: 2
TPSA: 76.8
cLogP: 1.32
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1452105463
MolPort: MolPort-028-575-538

O=C1COc2cccnc2N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-75
0.319

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O=C1COc2cccnc2N1c1c[nH]nc1CCl

MAR-TRE-423310b6-38
0.299

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Cc1ccc2c(c1)Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-41
0.243

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(Cc5cc(=O)n6ccccc6n5)nc34)n2)c1

KOV-VNK-5e1a909f-19
0.240

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-8
0.233

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Cc1ccn2cc(CN3CCc4nc(C)[nH]c(=O)c4CC3)nc2c1

MAR-TRE-c8530538-19
0.230

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Cc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-b24713dc-1
0.217

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Cc1ccn2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-13
0.217

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Cc1ccn2c(-c3ccnn3C)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-17
0.214

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.213

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.213

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.213

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Cc1ccn2c(F)c(C(=O)NCCc3nc(C)cc(=O)[nH]3)nc2c1

MAR-TRE-c8530538-87
0.209

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Cc1ccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-14
0.209

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Cc1ccn2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-16
0.207

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Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-7
0.206

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-04c86cea-99
0.205

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Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)c1

MAR-TRE-3e4e6814-51
0.205

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Cc1nc2sccn2c1CN(C)C(=O)c1cn2ccccc2n1

WIL-UNI-d4749f31-33
0.204

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

KEI-TRE-d5e2018a-6
0.204

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-7f7bb9f0-84
0.204

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.204

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-2fd8122f-9
0.204

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Cc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1

MAT-POS-51833a24-5
0.203

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O=C(NCc1cc(Cl)c(Cl)cc1-n1cncn1)C1COc2ncccc2C1

JUL-TUD-06b2044f-143
0.202

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CSc1ccc(CCNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1

MAR-TRE-f6f5f473-24
0.202

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Cc1ccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-18
0.200

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Cc1ccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-19
0.200

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-9
0.200

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.200

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Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)c1

MAR-TRE-3e4e6814-94
0.200

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Cc1cccc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-37
0.198

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Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21

BAR-COM-0f94fc3d-48
0.198

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Cc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-13
0.198

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Cc1ccc2c(c1)OCC(=O)CO2

ANT-OPE-42b176cc-1
0.198

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Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-43
0.197

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O=c1cc(CN2CC(O)C(Cc3ccncc3)C2)nc2ccc(Cl)cn12

MAR-TRE-c8530538-22
0.197

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COc1ccc(N2CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)cn1

MAR-TRE-c8530538-60
0.197

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Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.196

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Cc1ccn2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-20
0.196

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CC(C)Cc1ccc2c(c1)OCC(=O)CO2

ANT-OPE-22dd17b6-1
0.196

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-11
0.195

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CC(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-40
0.195

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

MAR-TRE-d0525fbf-65
0.195

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Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-3
0.195

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Cc1cccc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-49
0.195

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Cc1ccn2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-15
0.195

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCN1CCOCC1

MAR-TRE-d0525fbf-26
0.194

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Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-24
0.194

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Cc1ccc(C)c(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-13
0.194

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O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21

TAT-ENA-80bfd3e5-3
0.193

View
Cc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-f6f5f473-38
0.193

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CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-74c6519b-25
0.193

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.192

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Cc1ccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)cc1

MAR-TRE-3e4e6814-71
0.192

View
Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-57
0.190

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCc1ccccc1

MAR-TRE-f6f5f473-65
0.190

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Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1

JAG-UCB-1d922829-2
0.190

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Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3cccc(Cl)c3)c3ncccc32)cc1

MAR-TRE-f6f5f473-93
0.189

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.188

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Cc1ccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)cc1

MAR-TRE-3e4e6814-70
0.187

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-74c6519b-37
0.187

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Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3ccccc3Cl)c3ncccc32)cc1

MAR-TRE-f6f5f473-61
0.187

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CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1

MAT-POS-b5746674-127
0.186

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-48
0.185

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

MAR-TRE-3e4e6814-2
0.185

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COc1cc(CCC(=O)N2CCN(Cc3ccc(C)cc3)c3ncccc32)cc(OC)c1OC

MAR-TRE-04c86cea-75
0.185

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.185

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.185

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Cc1ccc(Cn2c(=O)n(CCNC(=O)c3ccco3)c3ncccc32)cc1

MAR-TRE-74c6519b-59
0.185

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCC1=CCCCC1

MAR-TRE-f6f5f473-47
0.185

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.184

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Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.184

View
O=C(CCC1Cc2ccccc2NC1=O)NCc1cccnc1-n1ccnc1

TAT-ENA-80bfd3e5-8
0.184

View
COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.184

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Cc1nc(CN2C(=O)NC3(CCCC3)C2=O)co1

RAF-POL-b61b4b25-5
0.184

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CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.183

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Cc1ccc(-n2c(=O)n(CC(=O)NCCCN3CCCC3=O)c3cccnc32)cc1

MAR-TRE-3e4e6814-26
0.183

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.182

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.182

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.182

View
O=C(CN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-52
0.182

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.181

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Cc1cc2c(cc1C)[C@H](C(=O)N1CCCC[C@@H]1c1cn[nH]c1)CO2

JAG-UCB-1d922829-7
0.181

View
Cc1cc2c(cc1C)C(C(=O)N1CCCCC1c1cn[nH]c1)CO2

MAT-POS-6da3605a-1
0.181

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.181

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.181

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c2cccnc21

MAR-TRE-d0525fbf-39
0.180

View
Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.180

View
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1

MAR-TRE-3e4e6814-29
0.180

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

MAR-TRE-04c86cea-57
0.180

View
Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-64
0.180

View
Cc1ccc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1

MAR-TRE-f6f5f473-86
0.180

View
O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@@H]1COc2ccccc2O1

MAR-TRE-74c6519b-11
0.180

View
O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCc1ccc(Cl)cc1

MAR-TRE-04c86cea-32
0.180

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-55
0.179

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CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53
0.179

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Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.179

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.179

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COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-17
0.179

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 09 Jun 2020 21:05:19 +0000