Details of the Drug

General Information of Drug (ID: DM7I21V)

Drug Name

4-(4-(thiophen-3-yl)benzyl)pyridine

Synonyms

CHEMBL1214735; 4-(4-(thiophen-3-yl)benzyl)pyridine; SCHEMBL18770375

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)

251.3

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H13NS
IUPAC Name: 4-[(4-thiophen-3-ylphenyl)methyl]pyridine
Canonical SMILES: C1=CC(=CC=C1CC2=CC=NC=C2)C3=CSC=C3
InChI: InChI=1S/C16H13NS/c1-3-15(16-7-10-18-12-16)4-2-13(1)11-14-5-8-17-9-6-14/h1-10,12H,11H2
InChIKey: JZVKRZVTIHAZFG-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.