[5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-methylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007711
- Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-methylbenzoate
- Molecular Formula
- C19H19N3O5S
- Molecular Weight
- 401.1045417 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-methylbenzoate
- InChI
- InChI=1S/C19H19N3O5S/c1-3-26-15-8-10-16(11-9-15)28(24,25)22-17(20)12-18(21-22)27-19(23)14-6-4-13(2)5-7-14/h4-12H,3,20H2,1-2H3
- InChI Key
- FLOBDCJLKIWIHX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(C)cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
401.1045417 g/mol
Computed by RDKit
- logP
-
3.3
Computed by ALOGPS
- logS
-
-4.43
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
113.51 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.