2-[1-(2-chloroacetyl)-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
Inhibitor information
- CovInDB Inhibitor
- CI005264
- Name
- 2-[1-(2-chloroacetyl)-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- Molecular Formula
- C23H22ClN3O4
- Molecular Weight
- 439.1298839 g/mol
- Structure
-
- IUPAC Name
- 2-[1-(2-chloroacetyl)-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- InChI
- InChI=1S/C23H22ClN3O4/c24-14-22(28)26-12-4-5-17(15-26)27-21(23(29)30)13-20(25-27)16-8-10-19(11-9-16)31-18-6-2-1-3-7-18/h1-3,6-11,13,17H,4-5,12,14-15H2,(H,29,30)
- InChI Key
- UHGMPZJRDBIRKG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)CCl)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
439.1298839 g/mol
Computed by RDKit
- logP
-
3.992
Computed by ALOGPS
- logS
-
-4.038
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
84.66 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | 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.