2-[(3,4-Dioxonaphthalen-1-yl)amino]-N-(2-phenylethyl)acetamide
Inhibitor information
- CovInDB Inhibitor
- CI001804
- Name
- 2-[(3,4-Dioxonaphthalen-1-yl)amino]-N-(2-phenylethyl)acetamide
- Molecular Formula
- C20H18N2O3
- Molecular Weight
- 334.4 g/mol
- Structure
-
- IUPAC Name
- 2-[(3,4-dioxo-1-naphthyl)amino]-N-(2-phenylethyl)acetamide
- InChI
- InChI=1S/C20H18N2O3/c23-18-12-17(15-8-4-5-9-16(15)20(18)25)22-13-19(24)21-11-10-14-6-2-1-3-7-14/h1-9,12,22H,10-11,13H2,(H,21,24)
- InChI Key
- YEULAZFYZNLAQQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC1=CC(=O)C(=O)c2ccccc21)NCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
334.4 g/mol
Computed by RDKit
- logP
-
2.68
Computed by ALOGPS
- logS
-
-4.86
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
75.27 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 |
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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.