2-anilinonaphthalene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI007070
- Name
- 2-anilinonaphthalene-1,4-dione
- Molecular Formula
- C16H11NO2
- Molecular Weight
- 249.0789786 g/mol
- Structure
-
- IUPAC Name
- 2-anilinonaphthalene-1,4-dione
- InChI
- InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H
- InChI Key
- OPECBHGHSFBITB-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
249.0789786 g/mol
Computed by RDKit
- logP
-
3.61
Computed by ALOGPS
- logS
-
-3.97
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
46.17 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.