(E)-N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005268
- Name
- (E)-N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]but-2-enamide
- Molecular Formula
- C27H25N3O3
- Molecular Weight
- 439.1895917 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]but-2-enamide
- InChI
- InChI=1S/C27H25N3O3/c1-2-6-27(32)28-22-13-9-20(10-14-22)18-30-23(19-31)17-26(29-30)21-11-15-25(16-12-21)33-24-7-4-3-5-8-24/h2-17,31H,18-19H2,1H3,(H,28,32)/b6-2+
- InChI Key
- ZABVMZNQBAUCFZ-QHHAFSJGSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
439.1895917 g/mol
Computed by RDKit
- logP
-
4.591
Computed by ALOGPS
- logS
-
-6.223
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
-
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.