Details of the Drug

General Information of Drug (ID: DMHU9V5)

Drug Name

3-(3-methylthiophen-2-yl)pyridine

Synonyms

3-(3-methylthiophen-2-yl)pyridine; CHEMBL179669; Pyridine, 3-(3-methyl-2-thienyl)-; 837376-35-9; SCHEMBL3606167; BDBM12351; CTK3D1375; DTXSID20635313; nicotine 3-heteroaromatic analogue 4; US8609708, 4

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)

175.25

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C10H9NS
IUPAC Name: 3-(3-methylthiophen-2-yl)pyridine
Canonical SMILES: CC1=C(SC=C1)C2=CN=CC=C2
InChI: InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3
InChIKey: JIOQSJVEVFADJG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 23646069
CAS Number: 837376-35-9
TTD ID: D06TRS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization. J Med Chem. 2006 Nov 30;49(24):6987-7001.