[5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007705
- Name
- [5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- Molecular Formula
- C17H16N4O5S
- Molecular Weight
- 388.0841406 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- InChI
- InChI=1S/C17H16N4O5S/c1-25-13-6-8-14(9-7-13)27(23,24)21-15(19)10-16(20-21)26-17(22)11-2-4-12(18)5-3-11/h2-10H,18-19H2,1H3
- InChI Key
- DKUDBASPOOIDOC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(N)cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
388.0841406 g/mol
Computed by RDKit
- logP
-
2.17
Computed by ALOGPS
- logS
-
-3.68
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
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.