Details of the Drug

General Information of Drug (ID: DMHN5OL)

Drug Name

4-((3',4'-Difluorobiphenyl-4-yl)methyl)pyridine

Synonyms

CHEMBL1214660; SCHEMBL18770342; BDBM50324617; ZINC58563870

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)

281.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H13F2N
IUPAC Name: 4-[[4-(3,4-difluorophenyl)phenyl]methyl]pyridine
Canonical SMILES: C1=CC(=CC=C1CC2=CC=NC=C2)C3=CC(=C(C=C3)F)F
InChI: InChI=1S/C18H13F2N/c19-17-6-5-16(12-18(17)20)15-3-1-13(2-4-15)11-14-7-9-21-10-8-14/h1-10,12H,11H2
InChIKey: KREPMUWCVWQPGH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_HUMAN	Inhibitor	[1]
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 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

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.