[5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-methylbenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007700
- Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-methylbenzoate
- Molecular Formula
- C23H19N3O5S
- Molecular Weight
- 449.1045417 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-methylbenzoate
- InChI
- InChI=1S/C23H19N3O5S/c1-16-7-9-17(10-8-16)23(27)31-22-15-21(24)26(25-22)32(28,29)20-13-11-19(12-14-20)30-18-5-3-2-4-6-18/h2-15H,24H2,1H3
- InChI Key
- DJPURGUMXNHTIC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
449.1045417 g/mol
Computed by RDKit
- logP
-
4.18
Computed by ALOGPS
- logS
-
-5.21
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
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.