[5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007710
- Name
- [5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- Molecular Formula
- C20H20N4O6S
- Molecular Weight
- 444.1103554 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- InChI
- InChI=1S/C20H20N4O6S/c1-20(2,3)14-6-10-16(11-7-14)31(28,29)23-17(21)12-18(22-23)30-19(25)13-4-8-15(9-5-13)24(26)27/h4-12H,21H2,1-3H3
- InChI Key
- SPSZXZKAGUCQSV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(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
-
444.1103554 g/mol
Computed by RDKit
- logP
-
4.09
Computed by ALOGPS
- logS
-
-4.89
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
147.42 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.