[5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007716
- Name
- [5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- Molecular Formula
- C20H22N4O4S
- Molecular Weight
- 414.1361762 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-tert-butylphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- InChI
- InChI=1S/C20H22N4O4S/c1-20(2,3)14-6-10-16(11-7-14)29(26,27)24-17(22)12-18(23-24)28-19(25)13-4-8-15(21)9-5-13/h4-12H,21-22H2,1-3H3
- InChI Key
- YDYWZHIRPSIDKQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(N)cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
414.1361762 g/mol
Computed by RDKit
- logP
-
3.57
Computed by ALOGPS
- logS
-
-4.61
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
130.3 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.