Details of the Drug

General Information of Drug (ID: DMX7LKS)

Drug Name
Isovanillin
Synonyms
Isovanilin; Isovanilline; Iso-Vanillin; Oxy-3 methoxy-4 benzaldehyde; Oxy-3 methoxy-4 benzaldehyde [French]; P-Anisaldehyde, 3-hydroxy-(8CI); 3-Hydroxy-4-methoxybenzaldehyde; 3-Hydroxy-p-anisaldehyde; 3-Hydroxyanisaldehyde; 3-hydroxy-4-anisaldehyde; 4-Methoxy-3-hydroxybenzaldehyde; 5-Formylguaiacol
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Approved [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 152.15
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H8O3
IUPAC Name
3-hydroxy-4-methoxybenzaldehyde
Canonical SMILES
COC1=C(C=C(C=C1)C=O)O
InChI
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
InChIKey
JVTZFYYHCGSXJV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12127
ChEBI ID
CHEMBL275563
CAS Number
621-59-0
TTD ID
D0E9CD
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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
Aldehyde oxidase (AOX1) TT3MOS2 AOXA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Contribution of aldehyde oxidizing enzymes on the metabolism of 3,4-dimethoxy-2-phenylethylamine to 3,4-dimethoxyphenylacetic acid by guinea pig li... Cell Physiol Biochem. 2006;17(1-2):47-56.