ethyl 5-(4-phenoxyphenyl)-2-(1-prop-2-enoyl-3-piperidyl)pyrazole-3-carboxylate

Inhibitor information

CovInDB Inhibitor
CI005259
Name
ethyl 5-(4-phenoxyphenyl)-2-(1-prop-2-enoyl-3-piperidyl)pyrazole-3-carboxylate
Molecular Formula
C26H27N3O4
Molecular Weight
445.2001563 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
ethyl 5-(4-phenoxyphenyl)-2-(1-prop-2-enoyl-3-piperidyl)pyrazole-3-carboxylate
InChI
InChI=1S/C26H27N3O4/c1-3-25(30)28-16-8-9-20(18-28)29-24(26(31)32-4-2)17-23(27-29)19-12-14-22(15-13-19)33-21-10-6-5-7-11-21/h3,5-7,10-15,17,20H,1,4,8-9,16,18H2,2H3
InChI Key
FTYXBHZFNYRKSG-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

445.2001563 g/mol

Computed by RDKit

logP

4.721

Computed by ALOGPS

logS

-5.516

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

73.66 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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.