2-(1-phenylethylamino)naphthalene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI007073
- Name
- 2-(1-phenylethylamino)naphthalene-1,4-dione
- Molecular Formula
- C18H15NO2
- Molecular Weight
- 277.1102787 g/mol
- Structure
-
- IUPAC Name
- 2-(1-phenylethylamino)naphthalene-1,4-dione
- InChI
- InChI=1S/C18H15NO2/c1-12(13-7-3-2-4-8-13)19-16-11-17(20)14-9-5-6-10-15(14)18(16)21/h2-12,19H,1H3
- InChI Key
- DWEJIZYLCWATPH-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
277.1102787 g/mol
Computed by RDKit
- logP
-
3.5
Computed by ALOGPS
- logS
-
-4.55
Computed by ALOGPS
- Heavy Atom Count
-
21
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
-
3
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.