Details of the Drug

General Information of Drug (ID: DMR5HNI)

Drug Name

4-(isopropylthio)-2-methoxybenzonitrile

Synonyms

CHEMBL445429; 4-(isopropylthio)-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)

207.29

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H13NOS
IUPAC Name: 2-methoxy-4-propan-2-ylsulfanylbenzonitrile
Canonical SMILES: CC(C)SC1=CC(=C(C=C1)C#N)OC
InChI: InChI=1S/C11H13NOS/c1-8(2)14-10-5-4-9(7-12)11(6-10)13-3/h4-6,8H,1-3H3
InChIKey: MIAOMCWVGGHYSA-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.