Molecule Details

MAR-TRE-3e4e6814-42 View Submission
COc1cc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)cc(OC)c1
Molecular Properties
SMILES:
COc1cc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)cc(OC)c1
MW: 417.17
Fraction sp3: 0.21
HBA: 7
HBD: 0
Rotatable Bonds: 6
TPSA: 75.35
cLogP: 2.98
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9798468063
MolPort: MolPort-003-108-132

Filter82_pyridinium

COc1ccc(Cn2c(=O)c3ncccc3n(Cc3cc(OC)cc(OC)c3)c2=O)cc1

MAR-TRE-d0525fbf-59
0.829

View
COc1cc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-46
0.806

View
COc1cc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-67
0.795

View
COc1cc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-4b834d9a-34
0.778

View
COc1cc(Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-7f7bb9f0-10
0.767

View
COc1cc(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-16
0.701

View
COc1cc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-18
0.679

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

MAR-TRE-f6f5f473-86
0.628

View
COc1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-3e4e6814-44
0.610

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

MAR-TRE-04c86cea-67
0.543

View
O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccncc1

MAR-TRE-d0525fbf-86
0.542

View
O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccncc1

MAR-TRE-3e4e6814-99
0.512

View
Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1

MAR-TRE-74c6519b-21
0.505

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

MAR-TRE-74c6519b-40
0.500

View
O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-49
0.494

View
O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccn1

MAR-TRE-74c6519b-83
0.489

View
Cc1ccc(C)c(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-11
0.484

View
O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccncc1

MAR-TRE-4b834d9a-80
0.483

View
Cc1ccccc1Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-94
0.483

View
O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.482

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)cc1

MAR-TRE-d0525fbf-20
0.480

View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-f6f5f473-21
0.479

View
O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-76
0.477

View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-11
0.474

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1

MAR-TRE-b77b7921-82
0.474

View
COC(=O)c1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-3e4e6814-30
0.473

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

MAR-TRE-f6f5f473-49
0.472

View
CNC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21

MAR-TRE-4b834d9a-19
0.471

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1

MAR-TRE-b77b7921-42
0.469

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

MAR-TRE-d0525fbf-25
0.464

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

MAR-TRE-b77b7921-57
0.464

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1

MAR-TRE-74c6519b-62
0.460

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1

MAR-TRE-d0525fbf-15
0.460

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

MAR-TRE-d0525fbf-31
0.459

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-48
0.457

View
O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-14
0.457

View
O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33
0.456

View
COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)c1

MAR-TRE-74c6519b-87
0.455

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

MAR-TRE-f6f5f473-13
0.455

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

MAR-TRE-04c86cea-37
0.454

View
O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-04c86cea-61
0.452

View
Cc1ccccc1Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-04c86cea-26
0.440

View
COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)c1

MAR-TRE-b77b7921-60
0.436

View
O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-62
0.435

View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1

MAR-TRE-b77b7921-45
0.434

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C)c3)c2=O)cc1OC

MAR-TRE-04c86cea-15
0.434

View
NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-9c797165-19
0.430

View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1

MAR-TRE-04c86cea-66
0.430

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

MAR-TRE-3e4e6814-29
0.429

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)N3CCC(Cc4ccccc4)CC3)c2=O)cc1

MAR-TRE-f6f5f473-48
0.425

View
O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-79
0.424

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

MAR-TRE-74c6519b-33
0.424

View
Cc1ccccc1Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-04c86cea-98
0.424

View
Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1

MAR-TRE-74c6519b-28
0.423

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

MAR-TRE-74c6519b-37
0.420

View
O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-32
0.419

View
O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-51
0.419

View
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccncc1

MAR-TRE-b77b7921-50
0.417

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC

MAR-TRE-b77b7921-24
0.416

View
CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-b77b7921-36
0.415

View
O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-12
0.410

View
O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-64
0.410

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

MAR-TRE-04c86cea-3
0.410

View
O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-41
0.404

View
Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-3e4e6814-32
0.404

View
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F

MAR-TRE-d0525fbf-17
0.404

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(F)c3)c2=O)cc1OC

MAR-TRE-b77b7921-21
0.402

View
O=c1c2ncccc2n(Cc2ccc(Cl)cc2Cl)c(=O)n1Cc1ccccn1

MAR-TRE-3e4e6814-77
0.400

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3C)c2=O)cc1OC

MAR-TRE-04c86cea-18
0.400

View
Cc1ccc(C(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-04c86cea-59
0.400

View
CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-74c6519b-74
0.398

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1Cl

MAR-TRE-d0525fbf-56
0.392

View
O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-37
0.392

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3Cl)c2=O)cc1OC

MAR-TRE-b77b7921-31
0.392

View
NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-73
0.389

View
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-42
0.388

View
O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-74c6519b-22
0.387

View
CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1

MAR-TRE-74c6519b-31
0.386

View
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-27
0.382

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

MAR-TRE-d0525fbf-60
0.382

View
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1C

MAR-TRE-74c6519b-15
0.382

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-4b834d9a-81
0.381

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-f6f5f473-7
0.381

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1F

MAR-TRE-d0525fbf-47
0.380

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

MAR-TRE-f6f5f473-57
0.377

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-d0525fbf-58
0.376

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-04c86cea-2
0.376

View
CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-04c86cea-30
0.376

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

MAR-TRE-f6f5f473-3
0.375

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

MAR-TRE-d0525fbf-19
0.374

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-52
0.374

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-d0525fbf-1
0.373

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F

MAR-TRE-4b834d9a-41
0.373

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F

MAR-TRE-7f7bb9f0-24
0.373

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1cccc(F)c1

MAR-TRE-d0525fbf-48
0.373

View
CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-32
0.373

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

MAR-TRE-f6f5f473-64
0.373

View
O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-86
0.372

View
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-f6f5f473-32
0.370

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-77
0.370

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:44:19 +0000