[5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-aminobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007703
- Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- Molecular Formula
- C17H13F3N4O4S
- Molecular Weight
- 426.0609606 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- InChI
- InChI=1S/C17H13F3N4O4S/c18-17(19,20)11-3-7-13(8-4-11)29(26,27)24-14(22)9-15(23-24)28-16(25)10-1-5-12(21)6-2-10/h1-9H,21-22H2
- InChI Key
- AEELTZNGPIIGOC-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
426.0609606 g/mol
Computed by RDKit
- logP
-
3.18
Computed by ALOGPS
- logS
-
-4.88
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.