Details of the Drug

General Information of Drug (ID: DMEGF58)

Drug Name

3-methoxy-4-(o-tolyloxy)benzonitrile

Synonyms

CHEMBL449867; 3-methoxy-4-(o-tolyloxy)benzonitrile; SCHEMBL4183144

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.27

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H13NO2
IUPAC Name: 3-methoxy-4-(2-methylphenoxy)benzonitrile
Canonical SMILES: CC1=CC=CC=C1OC2=C(C=C(C=C2)C#N)OC
InChI: InChI=1S/C15H13NO2/c1-11-5-3-4-6-13(11)18-14-8-7-12(10-16)9-15(14)17-2/h3-9H,1-2H3
InChIKey: VDMHQBDHJWOOTF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor messenger RNA (AR mRNA)	TTKPW01	ANDR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Androgen receptor messenger RNA (AR mRNA)	DTT	AR	4.81E-01	-0.23	-0.29

Molecular Expression Atlas (MEA)

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References

1	4-(Alkylthio)- and 4-(arylthio)-benzonitrile derivatives as androgen receptor antagonists for the topical suppression of sebum production. Bioorg Med Chem Lett. 2009 Mar 1;19(5):1310-3.