[5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007690
- Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- Molecular Formula
- C24H21N3O5S
- Molecular Weight
- 463.1201918 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- InChI
- InChI=1S/C24H21N3O5S/c1-2-31-20-12-14-21(15-13-20)33(29,30)27-22(25)16-23(26-27)32-24(28)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16H,2,25H2,1H3
- InChI Key
- VHEJYZYHDWSAAG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
463.1201918 g/mol
Computed by RDKit
- logP
-
4.67
Computed by ALOGPS
- logS
-
-5.38
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
7
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.