5-(4-phenoxyphenyl)-2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-3-carboxylic acid
Inhibitor information
- CovInDB Inhibitor
- CI005277
- Name
- 5-(4-phenoxyphenyl)-2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-3-carboxylic acid
- Molecular Formula
- C26H21N3O4
- Molecular Weight
- 439.1532062 g/mol
- Structure
-
- IUPAC Name
- 5-(4-phenoxyphenyl)-2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-3-carboxylic acid
- InChI
- InChI=1S/C26H21N3O4/c1-2-25(30)27-20-8-6-7-18(15-20)17-29-24(26(31)32)16-23(28-29)19-11-13-22(14-12-19)33-21-9-4-3-5-10-21/h2-16H,1,17H2,(H,27,30)(H,31,32)
- InChI Key
- UMFHRCKFQBYFLZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
439.1532062 g/mol
Computed by RDKit
- logP
-
4.84
Computed by ALOGPS
- logS
-
-4.667
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
93.45 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.