[5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007694
- Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- Molecular Formula
- C23H16F3N3O4S
- Molecular Weight
- 487.0813617 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-phenylbenzoate
- InChI
- InChI=1S/C23H16F3N3O4S/c24-23(25,26)18-10-12-19(13-11-18)34(31,32)29-20(27)14-21(28-29)33-22(30)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14H,27H2
- InChI Key
- UHLHMSMGEDEYMU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(OC(=O)c2ccc(-c3ccccc3)cc2)nn1S(=O)(=O)c1ccc(C(F)(F)F)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
487.0813617 g/mol
Computed by RDKit
- logP
-
4.78
Computed by ALOGPS
- logS
-
-5.7
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.