7-BIA   

GtoPdb Ligand ID: 10109

Synonyms: compound 14 [PMID: 30348770]
Compound class: Synthetic organic
Comment: 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.
2D Structure
Click here for structure editor
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
SMILES / InChI / InChIKey
Canonical SMILES CCCCOc1cc2C(=O)OC(Cc2c(c1OC)C=O)O
Isomeric SMILES CCCCOc1cc2C(=O)OC(Cc2c(c1OC)C=O)O
InChI InChI=1S/C15H18O6/c1-3-4-5-20-12-6-10-9(7-13(17)21-15(10)18)11(8-16)14(12)19-2/h6,8,13,17H,3-5,7H2,1-2H3
InChI Key DAVCIYWSVYDJKW-UHFFFAOYSA-N
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]
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