2-[1-[(E)-but-2-enoyl]-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
Inhibitor information
- CovInDB Inhibitor
- CI005263
- Name
- 2-[1-[(E)-but-2-enoyl]-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- Molecular Formula
- C25H25N3O4
- Molecular Weight
- 431.1845063 g/mol
- Structure
-
- IUPAC Name
- 2-[1-[(E)-but-2-enoyl]-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- InChI
- InChI=1S/C25H25N3O4/c1-2-7-24(29)27-15-6-8-19(17-27)28-23(25(30)31)16-22(26-28)18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-5,7,9-14,16,19H,6,8,15,17H2,1H3,(H,30,31)/b7-2+
- InChI Key
- MUOKQSQWTQNUGP-FARCUNLSSA-N
- Canonical SMILES
- C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
431.1845063 g/mol
Computed by RDKit
- logP
-
4.381
Computed by ALOGPS
- logS
-
-4.412
Computed by ALOGPS
- Heavy Atom Count
-
32
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
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.