Details of the Drug

General Information of Drug (ID: DMZNUAD)

Drug Name
Go-Y022
Synonyms
Go-Y022; CHEMBL128729; 1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one; (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one; Hylin; AC1O6FK4; 1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one; SCHEMBL1493282; ZINC6483730; BDBM50067028; 1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta-1,4-dien-3-one; 1,5-bis-(4-hydroxy-3-methoxyphenyl)-penta-1,4-dien-3-one; (1E,4E)-1,5-bis(4-hydroxy-3-methoxy-phenyl)penta-1,4-dien-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) 326.3
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H18O5
IUPAC Name
(1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Canonical SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
InChIKey
ISIMGBQRFXXNON-FCXRPNKRSA-N
Cross-matching ID
PubChem CID
6474893
ChEBI ID
CHEMBL128729
CAS Number
131359-25-6
TTD ID
D0IO0I
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.