[5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007706
- Name
- [5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- Molecular Formula
- C26H25N3O4S
- Molecular Weight
- 475.1565773 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- InChI
- InChI=1S/C26H25N3O4S/c1-26(2,3)21-13-15-22(16-14-21)34(31,32)29-23(27)17-24(28-29)33-25(30)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-17H,27H2,1-3H3
- InChI Key
- AXQSDINMFIJVMJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
475.1565773 g/mol
Computed by RDKit
- logP
-
5.51
Computed by ALOGPS
- logS
-
-5.59
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
104.28 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.