[5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007691
- Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- Molecular Formula
- C22H18N4O5S
- Molecular Weight
- 450.0997907 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-phenoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- InChI
- InChI=1S/C22H18N4O5S/c23-16-8-6-15(7-9-16)22(27)31-21-14-20(24)26(25-21)32(28,29)19-12-10-18(11-13-19)30-17-4-2-1-3-5-17/h1-14H,23-24H2
- InChI Key
- JNCUTNPRCFBPNE-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(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
-
450.0997907 g/mol
Computed by RDKit
- logP
-
3.52
Computed by ALOGPS
- logS
-
-4.94
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
139.53 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.