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]
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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
CAS Number: 621-59-0
TTD ID: D0E9CD

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.