Details of the Drug

General Information of Drug (ID: DM62351)

Drug Name

4-[4-(6-methoxynaphthalen-2-yl)benzyl]pyridine

Synonyms

CHEMBL1214738; 4-[4-(6-methoxynaphthalen-2-yl)benzyl]pyridine; SCHEMBL18770313

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)

325.4

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H19NO
IUPAC Name: 4-[[4-(6-methoxynaphthalen-2-yl)phenyl]methyl]pyridine
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C=C2)C3=CC=C(C=C3)CC4=CC=NC=C4
InChI: InChI=1S/C23H19NO/c1-25-23-9-8-21-15-20(6-7-22(21)16-23)19-4-2-17(3-5-19)14-18-10-12-24-13-11-18/h2-13,15-16H,14H2,1H3
InChIKey: XDUUJWUQYXFHEK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_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
Steroid 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

Molecular Expression Atlas (MEA)

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References

1	Replacement of imidazolyl by pyridyl in biphenylmethylenes results in selective CYP17 and dual CYP17/CYP11B1 inhibitors for the treatment of prosta... J Med Chem. 2010 Aug 12;53(15):5749-58.