[5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007715
- Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- Molecular Formula
- C18H18N4O5S
- Molecular Weight
- 402.0997907 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-ethoxyphenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- InChI
- InChI=1S/C18H18N4O5S/c1-2-26-14-7-9-15(10-8-14)28(24,25)22-16(20)11-17(21-22)27-18(23)12-3-5-13(19)6-4-12/h3-11H,2,19-20H2,1H3
- InChI Key
- MQBNANYNWHOXID-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(N)cc3)cc2N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
402.0997907 g/mol
Computed by RDKit
- logP
-
2.5
Computed by ALOGPS
- logS
-
-3.96
Computed by ALOGPS
- Heavy Atom Count
-
28
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
-
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.