7-BIA

Ligand id: 10109

Name: 7-BIA

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 82.06
Molecular weight 294.11
XLogP 1.88
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
7-butoxy-3-hydroxy-6-methoxy-1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde
Synonyms
compound 14 [PMID: 30348770]
Comments
7-BIA is a 7-butoxy analogue of illudalic acid (PubChem CID 3653077) that has been reported as an inhibitor of receptor type protein tyrosine phosphatase D (PTPRD) [2], which is a novel therapeutic target for the treatment of addiction.
Database Links
GtoPdb PubChem SID 381118819
Search Google for chemical match using the InChIKey DAVCIYWSVYDJKW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DAVCIYWSVYDJKW
Search UniChem for chemical match using the InChIKey DAVCIYWSVYDJKW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DAVCIYWSVYDJKW