1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005256
- Name
- 1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C24H25N3O3
- Molecular Weight
- 403.1895917 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C24H25N3O3/c1-2-24(29)26-14-6-7-19(16-26)27-20(17-28)15-23(25-27)18-10-12-22(13-11-18)30-21-8-4-3-5-9-21/h2-5,8-13,15,19,28H,1,6-7,14,16-17H2
- InChI Key
- SXFHODSMTGHVII-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
403.1895917 g/mol
Computed by RDKit
- logP
-
3.528
Computed by ALOGPS
- logS
-
-4.557
Computed by ALOGPS
- Heavy Atom Count
-
30
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
-
67.59 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.