Details of the Drug

General Information of Drug (ID: DM5QV19)

Drug Name

2'-Hydroxy-3-methoxy-biphenyl-4-carbonitrile

Synonyms

diarylphenol, 5b; CHEMBL503575; BDBM25431

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)

225.24

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H11NO2
IUPAC Name: 4-(2-hydroxyphenyl)-2-methoxybenzonitrile
Canonical SMILES: COC1=C(C=CC(=C1)C2=CC=CC=C2O)C#N
InChI: InChI=1S/C14H11NO2/c1-17-14-8-10(6-7-11(14)9-15)12-4-2-3-5-13(12)16/h2-8,16H,1H3
InChIKey: LZGNSWNEFCSNST-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	Rational design and synthesis of 4-((1R,2R)-2-hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile (PF-998425), a novel, nonsteroidal androgen recepto... J Med Chem. 2008 Nov 13;51(21):7010-4.