4-(Phenethylamino)naphthalene-1,2-dione
Inhibitor information
- CovInDB Inhibitor
- CI000096
- Name
- 4-(Phenethylamino)naphthalene-1,2-dione
- Molecular Formula
- C18H15NO2
- Molecular Weight
- 277.3 g/mol
- Structure
-
- IUPAC Name
- 4-(2-phenylethylamino)naphthalene-1,2-dione
- InChI
- InChI=1S/C18H15NO2/c20-17-12-16(14-8-4-5-9-15(14)18(17)21)19-11-10-13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
- InChI Key
- CWFAFDYCTDBGBE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(NCCc2ccccc2)c2ccccc2C1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
277.3 g/mol
Computed by RDKit
- logP
-
3.3
Computed by ALOGPS
- logS
-
-4.85
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
-
4
Computed by RDKit
- Topological Polar Surface Area
-
46.17 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.