N-[3-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005265
- Name
- N-[3-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C26H23N3O3
- Molecular Weight
- 425.1739416 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C26H23N3O3/c1-2-26(31)27-21-8-6-7-19(15-21)17-29-22(18-30)16-25(28-29)20-11-13-24(14-12-20)32-23-9-4-3-5-10-23/h2-16,30H,1,17-18H2,(H,27,31)
- InChI Key
- XAFRKKVPGQDIBR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
425.1739416 g/mol
Computed by RDKit
- logP
-
4.333
Computed by ALOGPS
- logS
-
-5.737
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
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
76.38 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.