Details of the Drug

General Information of Drug (ID: DMG76LS)

Drug Name
3-[6-Methyl-indan-(1E)-ylidenemethyl]-pyridine
Synonyms CHEMBL175550; BDBM8604; AC1O705B; (3-Pyridylmethylene)indane 21a; 3-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)methyl]pyridine
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) 221.3
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H15N
IUPAC Name
3-[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)methyl]pyridine
Canonical SMILES
CC1=CC\\2=C(CC/C2=C\\C3=CN=CC=C3)C=C1
InChI
InChI=1S/C16H15N/c1-12-4-5-14-6-7-15(16(14)9-12)10-13-3-2-8-17-11-13/h2-5,8-11H,6-7H2,1H3/b15-10+
InChIKey
INXZXCKRUCKCJE-XNTDXEJSSA-N
Cross-matching ID
PubChem CID
6539780
TTD ID
D0AY4E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and evaluation of (pyridylmethylene)tetrahydronaphthalenes/-indanes and structurally modified derivatives: potent and selective inhibitor... J Med Chem. 2005 Mar 10;48(5):1563-75.