3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid

Inhibitor information

CovInDB Inhibitor
CI004023
Name
3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid
Molecular Formula
C15H12BClO4
Molecular Weight
302.05 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]benzoicacid
InChI
InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
InChI Key
ZEPBMSWEDHLTGZ-SNAWJCMRSA-N
Canonical SMILES
O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

302.05 g/mol

Computed by RDKit

logP

3.18

Computed by ALOGPS

logS

-4.65

Computed by ALOGPS

Heavy Atom Count

21

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

77.76 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

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ZC15775

Similarity Score: 0.53

ZC15482

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.