Details of the Drug

General Information of Drug (ID: DMQG57D)

Drug Name

4-(mesityloxy)-2-(trifluoromethyl)benzonitrile

Synonyms

CHEMBL513768; 4-(mesityloxy)-2-(trifluoromethyl)benzonitrile; SCHEMBL4163778

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): 1

Molecular Weight (mw)

305.29

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H14F3NO
IUPAC Name: 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile
Canonical SMILES: CC1=CC(=C(C(=C1)C)OC2=CC(=C(C=C2)C#N)C(F)(F)F)C
InChI: InChI=1S/C17H14F3NO/c1-10-6-11(2)16(12(3)7-10)22-14-5-4-13(9-21)15(8-14)17(18,19)20/h4-8H,1-3H3
InChIKey: XMMDWVWTOYZZAJ-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	Diphenyl ethers as androgen receptor antagonists for the topical suppression of sebum production. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2176-8.