Details of the Drug

General Information of Drug (ID: DM1XK68)

Drug Name

4-(mesitylthio)-2-methoxybenzonitrile

Synonyms

CHEMBL462022; 4-(mesitylthio)-2-methoxybenzonitrile

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)

283.4

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H17NOS
IUPAC Name: 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
Canonical SMILES: CC1=CC(=C(C(=C1)C)SC2=CC(=C(C=C2)C#N)OC)C
InChI: InChI=1S/C17H17NOS/c1-11-7-12(2)17(13(3)8-11)20-15-6-5-14(10-18)16(9-15)19-4/h5-9H,1-4H3
InChIKey: YPJRESPHGOONFU-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.