Molecule Details

MAR-TRE-04c86cea-3 View Submission
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1
Molecular Properties
SMILES:
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1
MW: 415.16
Fraction sp3: 0.17
HBA: 7
HBD: 1
Rotatable Bonds: 6
TPSA: 98.88
cLogP: 1.63
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6333578027
MolPort: MolPort-003-122-176

Filter82_pyridinium

O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-74c6519b-1
0.810

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-1
0.805

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

MAR-TRE-f6f5f473-21
0.744

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

MAR-TRE-3e4e6814-11
0.736

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

MAR-TRE-04c86cea-66
0.711

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

MAR-TRE-b77b7921-45
0.700

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-74c6519b-4
0.670

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

MAR-TRE-f6f5f473-86
0.643

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

MAR-TRE-04c86cea-99
0.621

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

MAR-TRE-04c86cea-24
0.615

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NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-34
0.614

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-b77b7921-58
0.611

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

MAR-TRE-04c86cea-43
0.611

View
CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-04c86cea-22
0.606

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

MAR-TRE-f6f5f473-38
0.602

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

MAR-TRE-74c6519b-40
0.600

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

MAR-TRE-04c86cea-2
0.596

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-4b834d9a-52
0.591

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

MAR-TRE-d0525fbf-1
0.589

View
CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1

MAR-TRE-f6f5f473-19
0.587

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1

MAR-TRE-d0525fbf-62
0.585

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-10
0.585

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-d0525fbf-76
0.585

View
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-3e4e6814-46
0.582

View
CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-42
0.582

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1Cl

MAR-TRE-74c6519b-43
0.576

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.573

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-6
0.571

View
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-74c6519b-34
0.570

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-46
0.568

View
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-74c6519b-2
0.561

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(F)c1

MAR-TRE-3e4e6814-15
0.561

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-40
0.561

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(F)c(Cl)c1

MAR-TRE-d0525fbf-49
0.545

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

MAR-TRE-f6f5f473-49
0.527

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

MAR-TRE-3e4e6814-48
0.526

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

MAR-TRE-b77b7921-76
0.516

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

MAR-TRE-04c86cea-67
0.515

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

MAR-TRE-4b834d9a-50
0.510

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-d0525fbf-29
0.505

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-92
0.500

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

MAR-TRE-74c6519b-21
0.495

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

MAR-TRE-d0525fbf-18
0.495

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

MAR-TRE-74c6519b-83
0.495

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

MAR-TRE-d0525fbf-60
0.490

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

MAR-TRE-d0525fbf-61
0.480

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

MAR-TRE-f6f5f473-7
0.480

View
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-34
0.480

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

MAR-TRE-4b834d9a-19
0.479

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-b77b7921-28
0.476

View
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-74c6519b-20
0.476

View
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccccn1

MAR-TRE-f6f5f473-10
0.475

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

MAR-TRE-b77b7921-51
0.474

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

MAR-TRE-b77b7921-62
0.474

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

MAR-TRE-b77b7921-86
0.474

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

MAR-TRE-74c6519b-32
0.466

View
O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccccn1

MAR-TRE-74c6519b-38
0.465

View
Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(Cc3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-66
0.464

View
CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(C)cc2)c2cccnc21

MAR-TRE-74c6519b-73
0.463

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

MAR-TRE-74c6519b-33
0.462

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

MAR-TRE-74c6519b-28
0.461

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

MAR-TRE-74c6519b-37
0.457

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

MAR-TRE-3e4e6814-32
0.456

View
Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1

MAR-TRE-f6f5f473-43
0.455

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

MAR-TRE-3e4e6814-77
0.455

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

MAR-TRE-3e4e6814-29
0.452

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

MAR-TRE-b77b7921-82
0.452

View
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1

MAR-TRE-74c6519b-30
0.451

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

MAR-TRE-74c6519b-74
0.451

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

MAR-TRE-4b834d9a-81
0.450

View
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-b77b7921-25
0.448

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc32)cc1

MAR-TRE-3e4e6814-21
0.447

View
Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1

MAR-TRE-f6f5f473-88
0.447

View
Cc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-74c6519b-6
0.446

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

MAR-TRE-d0525fbf-57
0.444

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-4b834d9a-28
0.439

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

MAR-TRE-f6f5f473-64
0.438

View
CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21

MAR-TRE-f6f5f473-60
0.435

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

MAR-TRE-b77b7921-42
0.435

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

MAR-TRE-d0525fbf-27
0.434

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

MAR-TRE-74c6519b-15
0.434

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

MAR-TRE-d0525fbf-47
0.433

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

MAR-TRE-d0525fbf-25
0.430

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

MAR-TRE-d0525fbf-56
0.430

View
Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21

MAR-TRE-f6f5f473-5
0.430

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

MAR-TRE-b77b7921-57
0.430

View
CCc1nnc2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc3n12

MAR-TRE-74c6519b-5
0.429

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

MAR-TRE-04c86cea-30
0.429

View
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-d0525fbf-32
0.427

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

MAR-TRE-f6f5f473-57
0.427

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

MAR-TRE-7f7bb9f0-52
0.427

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

MAR-TRE-d0525fbf-31
0.426

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

MAR-TRE-d0525fbf-42
0.426

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

MAR-TRE-f6f5f473-3
0.426

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

MAR-TRE-9c797165-19
0.426

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

MAR-TRE-74c6519b-31
0.425

View
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-17
0.423

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

MAR-TRE-7f7bb9f0-77
0.423

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-4b834d9a-72
0.423

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1cccc2ccccc12

MAR-TRE-f6f5f473-18
0.422

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 21:10:05 +0000