Details of the Drug

General Information of Drug (ID: DMOUNPH)

Drug Name
3-(5-[1,3]dithiolan-2-yl-furan-2-yl)pyridine
Synonyms
Pyridine, 3-[5-(1,3-dithiolan-2-yl)-2-furanyl]-; 859239-21-7; 3-(5-[1,3]dithiolan-2-yl-furan-2-yl)pyridine; 3-[5-(1,3-dithiolan-2-yl)furan-2-yl]pyridine; CHEMBL215174; SCHEMBL3608709; CTK2I3856; BDBM12362; DTXSID40475410; nicotine 3-heteroaromatic analogue 17
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) 249.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H11NOS2
IUPAC Name
3-[5-(1,3-dithiolan-2-yl)furan-2-yl]pyridine
Canonical SMILES
C1CSC(S1)C2=CC=C(O2)C3=CN=CC=C3
InChI
InChI=1S/C12H11NOS2/c1-2-9(8-13-5-1)10-3-4-11(14-10)12-15-6-7-16-12/h1-5,8,12H,6-7H2
InChIKey
UITMTMQMFFBLFB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11993867
CAS Number
859239-21-7
TTD ID
D02EAP

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.