[5-amino-1-(4-bromophenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007693
- Name
- [5-amino-1-(4-bromophenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- Molecular Formula
- C16H13BrN4O4S
- Molecular Weight
- 435.984088 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(4-bromophenyl)sulfonyl-pyrazol-3-yl] 4-aminobenzoate
- InChI
- InChI=1S/C16H13BrN4O4S/c17-11-3-7-13(8-4-11)26(23,24)21-14(19)9-15(20-21)25-16(22)10-1-5-12(18)6-2-10/h1-9H,18-19H2
- InChI Key
- WAEVPJLMBGHPCB-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(Br)cc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
435.984088 g/mol
Computed by RDKit
- logP
-
3.07
Computed by ALOGPS
- logS
-
-3.93
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
130.3 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.