3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid

Inhibitor information

CovInDB Inhibitor
CI003950
Name
3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid
Molecular Formula
C15H13BO4
Molecular Weight
268.09 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-[(E)-2-(4-boronophenyl)vinyl]benzoicacid
InChI
InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
InChI Key
YDRUKHFGOZJRHC-SNAWJCMRSA-N
Canonical SMILES
O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

268.09 g/mol

Computed by RDKit

logP

2.7

Computed by ALOGPS

logS

-4.18

Computed by ALOGPS

Heavy Atom Count

20

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: 0.59

ZC179386

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ZC14755

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ZC17505

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ZC15661

Similarity Score: 0.52

ZC14863

Similarity Score: 0.51

ZC15550

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.