[5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007689
- Name
- [5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- Molecular Formula
- C23H19N3O5S
- Molecular Weight
- 449.1045417 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- InChI
- InChI=1S/C23H19N3O5S/c1-30-19-11-13-20(14-12-19)32(28,29)26-21(24)15-22(25-26)31-23(27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15H,24H2,1H3
- InChI Key
- AHIZIZVAACFYNM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
449.1045417 g/mol
Computed by RDKit
- logP
-
4.32
Computed by ALOGPS
- logS
-
-5.26
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
113.51 Å2
Computed by RDKit
3D Structure
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.