Details of the Drug

General Information of Drug (ID: DM28DEU)

• Drug Name: 4-Imidazol-1-ylmethyl-1-nitrothioxanthen-9-one
• Synonyms: CHEMBL1083665; 4-Imidazol-1-ylmethyl-1-nitrothioxanthen-9-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 337.4
  Topological Polar Surface Area (xlogp); 3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H11N3O3S
  IUPAC Name: 4-(imidazol-1-ylmethyl)-1-nitrothioxanthen-9-one
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3S2)CN4C=CN=C4)[N+](=O)[O-]
  InChI: InChI=1S/C17H11N3O3S/c21-16-12-3-1-2-4-14(12)24-17-11(9-19-8-7-18-10-19)5-6-13(15(16)17)20(22)23/h1-8,10H,9H2
  InChIKey: OCFFNJCKSSDREB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46867540
  TTD ID: D0W9ZC

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]

References

• [1] Novel highly potent and selective nonsteroidal aromatase inhibitors: synthesis, biological evaluation and structure-activity relationships investigation. J Med Chem. 2010 Jul 22;53(14):5347-51.
• [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.