[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] 4-phenylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007692
- Name
- [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] 4-phenylbenzoate
- Molecular Formula
- C22H17N3O4S
- Molecular Weight
- 419.093977 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] 4-phenylbenzoate
- InChI
- InChI=1S/C22H17N3O4S/c23-20-15-21(24-25(20)30(27,28)19-9-5-2-6-10-19)29-22(26)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15H,23H2
- InChI Key
- RPGRQTTVVIFASU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(OC(=O)c2ccc(-c3ccccc3)cc2)nn1S(=O)(=O)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
419.093977 g/mol
Computed by RDKit
- logP
-
4.31
Computed by ALOGPS
- logS
-
-5.17
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
104.28 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.