Details of the Drug

General Information of Drug (ID: DMNILXG)

Drug Name
3-[4-Methyl-indan-(1Z)-ylidenemethyl]-pyridine
Synonyms (3-Pyridylmethylene)indane 23b; AC1O705F; SCHEMBL4224796; BDBM8606; CHEMBL176009; 3-[(Z)-(4-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
Topological Polar Surface Area (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-[(Z)-(4-methyl-2,3-dihydroinden-1-ylidene)methyl]pyridine
Canonical SMILES
CC1=C2CC/C(=C/C3=CN=CC=C3)/C2=CC=C1
InChI
InChI=1S/C16H15N/c1-12-4-2-6-16-14(7-8-15(12)16)10-13-5-3-9-17-11-13/h2-6,9-11H,7-8H2,1H3/b14-10-
InChIKey
ORCOWTSQEFCEFC-UVTDQMKNSA-N
Cross-matching ID
PubChem CID
6539782
TTD ID
D0AH1B

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.
2 Effective aromatase inhibition by anastrozole in a patient with gonadotropin-independent precocious puberty in McCune-Albright syndrome. J Pediatr Endocrinol Metab. 2002;15 Suppl 3:945-8.
3 Aromatase inhibitors--theoretical concept and present experiences in the treatment of endometriosis. Zentralbl Gynakol. 2003 Jul-Aug;125(7-8):247-51.
4 Aminoglutethimide-induced protein free radical formation on myeloperoxidase: a potential mechanism of agranulocytosis. Chem Res Toxicol. 2007 Jul;20(7):1038-45.
5 Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem. 2005 Nov 17;48(23):7282-9.
6 Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
7 Toremifene-atamestane; alone or in combination: predictions from the preclinical intratumoral aromatase model. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):1-7.
8 Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.
9 Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
10 Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.