[5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007697
- Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- Molecular Formula
- C22H16N4O7S
- Molecular Weight
- 480.0739699 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- InChI
- InChI=1S/C22H16N4O7S/c23-20-14-21(33-22(27)15-6-8-16(9-7-15)26(28)29)24-25(20)34(30,31)19-12-10-18(11-13-19)32-17-4-2-1-3-5-17/h1-14H,23H2
- InChI Key
- ADGMDCXGLBRQSM-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)nn1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
480.0739699 g/mol
Computed by RDKit
- logP
-
4.08
Computed by ALOGPS
- logS
-
-5.09
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
156.65 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.