4-(2-Methoxyethylamino)naphthalene-1,2-dione
Inhibitor information
- CovInDB Inhibitor
- CI001813
- Name
- 4-(2-Methoxyethylamino)naphthalene-1,2-dione
- Molecular Formula
- C13H13NO3
- Molecular Weight
- 231.25 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyethylamino)naphthalene-1,2-dione
- InChI
- InChI=1S/C13H13NO3/c1-17-7-6-14-11-8-12(15)13(16)10-5-3-2-4-9(10)11/h2-5,8,14H,6-7H2,1H3
- InChI Key
- FGDJWHTVIZJOLR-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC1=CC(=O)C(=O)c2ccccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
231.25 g/mol
Computed by RDKit
- logP
-
1.5
Computed by ALOGPS
- logS
-
-2.97
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
55.4 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.