ethyl 5-(4-phenoxyphenyl)-2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-3-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005271
- Name
- ethyl 5-(4-phenoxyphenyl)-2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-3-carboxylate
- Molecular Formula
- C28H25N3O4
- Molecular Weight
- 467.1845063 g/mol
- Structure
-
- IUPAC Name
- ethyl 5-(4-phenoxyphenyl)-2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-3-carboxylate
- InChI
- InChI=1S/C28H25N3O4/c1-3-27(32)29-22-10-8-9-20(17-22)19-31-26(28(33)34-4-2)18-25(30-31)21-13-15-24(16-14-21)35-23-11-6-5-7-12-23/h3,5-18H,1,4,19H2,2H3,(H,29,32)
- InChI Key
- WFFUOKGAYYZMAC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
467.1845063 g/mol
Computed by RDKit
- logP
-
5.395
Computed by ALOGPS
- logS
-
-6.593
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
82.45 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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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.