Details of the Drug

General Information of Drug (ID: DMQ98H5)

Drug Name

Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine

Synonyms

CHEMBL178711; Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine; SCHEMBL3615338

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)

363.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H17N3S2
IUPAC Name: 1-(5-pyridin-3-ylthiophen-2-yl)-N-[(5-pyridin-3-ylthiophen-2-yl)methyl]methanamine
Canonical SMILES: C1=CC(=CN=C1)C2=CC=C(S2)CNCC3=CC=C(S3)C4=CN=CC=C4
InChI: InChI=1S/C20H17N3S2/c1-3-15(11-21-9-1)19-7-5-17(24-19)13-23-14-18-6-8-20(25-18)16-4-2-10-22-12-16/h1-12,23H,13-14H2
InChIKey: CKCZUAVVHJHNJY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6. J Med Chem. 2005 Jan 13;48(1):224-39.