[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid
Inhibitor information
- CovInDB Inhibitor
- CI003755
- Name
- [4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid
- Molecular Formula
- C14H13BO4
- Molecular Weight
- 256.09 g/mol
- Structure
-
- IUPAC Name
- [4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid
- InChI
- InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+
- InChI Key
- DYVLARRBNBVUFX-OWOJBTEDSA-N
- Canonical SMILES
- OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
256.09 g/mol
Computed by RDKit
- logP
-
2.21
Computed by ALOGPS
- logS
-
-4.01
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
80.92 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.