[5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007695
- Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- Molecular Formula
- C28H21N3O5S
- Molecular Weight
- 511.1201918 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- InChI
- InChI=1S/C28H21N3O5S/c29-26-19-27(36-28(32)22-13-11-21(12-14-22)20-7-3-1-4-8-20)30-31(26)37(33,34)25-17-15-24(16-18-25)35-23-9-5-2-6-10-23/h1-19H,29H2
- InChI Key
- OKZGSUMPGBRWJH-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(OC(=O)c2ccc(-c3ccccc3)cc2)nn1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
511.1201918 g/mol
Computed by RDKit
- logP
-
5.39
Computed by ALOGPS
- logS
-
-5.88
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
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.