[5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-methylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007699
- Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-methylbenzoate
- Molecular Formula
- C18H14F3N3O4S
- Molecular Weight
- 425.0657116 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-methylbenzoate
- InChI
- InChI=1S/C18H14F3N3O4S/c1-11-2-4-12(5-3-11)17(25)28-16-10-15(22)24(23-16)29(26,27)14-8-6-13(7-9-14)18(19,20)21/h2-10H,22H2,1H3
- InChI Key
- YSOKXWGATQHEQM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(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
-
425.0657116 g/mol
Computed by RDKit
- logP
-
3.6
Computed by ALOGPS
- logS
-
-5.16
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
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.