4-[(1,4-dioxo-2-naphthyl)amino]-N-(5-methylisoxazol-3-yl)benzenesulfonamide
Inhibitor information
- CovInDB Inhibitor
- CI007072
- Name
- 4-[(1,4-dioxo-2-naphthyl)amino]-N-(5-methylisoxazol-3-yl)benzenesulfonamide
- Molecular Formula
- C20H15N3O5S
- Molecular Weight
- 409.0732416 g/mol
- Structure
-
- IUPAC Name
- 4-[(1,4-dioxo-2-naphthyl)amino]-N-(5-methylisoxazol-3-yl)benzenesulfonamide
- InChI
- InChI=1S/C20H15N3O5S/c1-12-10-19(22-28-12)23-29(26,27)14-8-6-13(7-9-14)21-17-11-18(24)15-4-2-3-5-16(15)20(17)25/h2-11,21H,1H3,(H,22,23)
- InChI Key
- AXYUMKCGQFYWJE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(NS(=O)(=O)c2ccc(NC3=CC(=O)c4ccccc4C3=O)cc2)no1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
409.0732416 g/mol
Computed by RDKit
- logP
-
3.46
Computed by ALOGPS
- logS
-
-3.85
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
118.37 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
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.