N-[4-(2-hydroxyphenyl)-2-thienyl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005219
- Name
- N-[4-(2-hydroxyphenyl)-2-thienyl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
- Molecular Formula
- C18H16N2O3S
- Molecular Weight
- 340.0881634 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-hydroxyphenyl)-2-thienyl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C18H16N2O3S/c1-3-17(22)20(10-14-8-12(2)19-23-14)18-9-13(11-24-18)15-6-4-5-7-16(15)21/h3-9,11,21H,1,10H2,2H3
- InChI Key
- PMTDYXIQRYHQNK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(Cc1cc(C)no1)c1cc(-c2ccccc2O)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
340.0881634 g/mol
Computed by RDKit
- logP
-
3.397
Computed by ALOGPS
- logS
-
-4.083
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
66.57 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.