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

Inhibitor information

CovInDB Inhibitor
CI003775
Name
[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid
Molecular Formula
C14H13B2ClO4
Molecular Weight
302.07 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[3-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]phenyl]boronicacid
InChI
InChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+
InChI Key
SSNLOHQENBGYSW-SNAWJCMRSA-N
Canonical SMILES
OB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
Cocrystal structures
5U4G


Calculated Properties

Molecular Weight

302.07 g/mol

Computed by RDKit

logP

2.81

Computed by ALOGPS

logS

-4.66

Computed by ALOGPS

Heavy Atom Count

21

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

4

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

  Download

ZC15482

Similarity Score: 0.57

ZC14863

Similarity Score: 0.51

ZC14979

Similarity Score: 0.51

ZC15550

Similarity Score: 0.51

ZC17492

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.