4-[(Propan-2-yl)amino]naphthalene-1,2-dione
Inhibitor information
- CovInDB Inhibitor
- CI000652
- Name
- 4-[(Propan-2-yl)amino]naphthalene-1,2-dione
- Molecular Formula
- C13H13NO2
- Molecular Weight
- 215.25 g/mol
- Structure
-
- IUPAC Name
- 4-(isopropylamino)naphthalene-1,2-dione
- InChI
- InChI=1S/C13H13NO2/c1-8(2)14-11-7-12(15)13(16)10-6-4-3-5-9(10)11/h3-8,14H,1-2H3
- InChI Key
- ISSFZUYNUYYULG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC1=CC(=O)C(=O)c2ccccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
215.25 g/mol
Computed by RDKit
- logP
-
2.61
Computed by ALOGPS
- logS
-
-3.32
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
2
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
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.