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]
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
PubChem CID
11210706
ChEBI ID
CHEMBL178711
TTD ID
D0M0IQ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.