[5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007709
- Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- Molecular Formula
- C18H16N4O7S
- Molecular Weight
- 432.0739699 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- InChI
- InChI=1S/C18H16N4O7S/c1-2-28-14-7-9-15(10-8-14)30(26,27)21-16(19)11-17(20-21)29-18(23)12-3-5-13(6-4-12)22(24)25/h3-11H,2,19H2,1H3
- InChI Key
- IHILHKLQGIFQGW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
432.0739699 g/mol
Computed by RDKit
- logP
-
3.18
Computed by ALOGPS
- logS
-
-4.35
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
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.