Details of the Drug

General Information of Drug (ID: DMUNSLJ)

Drug Name
Go-Y026
Synonyms Go-Y026; CHEMBL493001; SCHEMBL2743841; SCHEMBL2743839; GO-Y-026; BDBM50258200; 1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one; 1,5-Bis(3,5-dimethoxy-4-hydroxyphenyl)-1,4-pentadien-3-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 386.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H22O7
IUPAC Name
(1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
Canonical SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC
InChI
InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3/b7-5+,8-6+
InChIKey
DDGVRFAFSCAHHH-KQQUZDAGSA-N
Cross-matching ID
PubChem CID
10691533
TTD ID
D0K4LS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationships for the inhibition of recombinant human cytochromes P450 by curcumin analogues. Eur J Med Chem. 2008 Aug;43(8):1621-31.