Details of the Drug

General Information of Drug (ID: DMCEABJ)

Drug Name

4-[1-(4'-Methoxybiphenyl-4-yl)propyl]pyridine

Synonyms

CHEMBL1215596; BDBM50324608

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)

303.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H21NO
IUPAC Name: 4-[1-[4-(4-methoxyphenyl)phenyl]propyl]pyridine
Canonical SMILES: CCC(C1=CC=C(C=C1)C2=CC=C(C=C2)OC)C3=CC=NC=C3
InChI: InChI=1S/C21H21NO/c1-3-21(19-12-14-22-15-13-19)18-6-4-16(5-7-18)17-8-10-20(23-2)11-9-17/h4-15,21H,3H2,1-2H3
InChIKey: DURIQWOMVBEIPW-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.