Details of the Drug

General Information of Drug (ID: DM6SIA4)

Drug Name

4-(butylthio)-2-(trifluoromethyl)benzonitrile

Synonyms

CHEMBL462665; 4-(butylthio)-2-(trifluoromethyl)benzonitrile; BDBM50247959

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

259.29

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H12F3NS
IUPAC Name: 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile
Canonical SMILES: CCCCSC1=CC(=C(C=C1)C#N)C(F)(F)F
InChI: InChI=1S/C12H12F3NS/c1-2-3-6-17-10-5-4-9(8-16)11(7-10)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKey: FQVZVSZPULBOJM-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.