Details of the Drug

General Information of Drug (ID: DMHSL87)

• Drug Name: Methoxyestradiol
• Synonyms: SCHEMBL18733359; CHEMBL1473145; HMS3229K11
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 302.4
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H26O3
  IUPAC Name: (8R,9S,13S,14S,17S)-1-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  Canonical SMILES: C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2O)CCC4=C3C(=CC(=C4)O)OC
  InChI: InChI=1S/C19H26O3/c1-19-8-7-14-13(15(19)5-6-17(19)21)4-3-11-9-12(20)10-16(22-2)18(11)14/h9-10,13-15,17,20-21H,3-8H2,1-2H3/t13-,14-,15-,17-,19-/m0/s1
  InChIKey: PJCUYTOXKIUJSL-SARNLOFESA-N
• Cross-matching ID:
  PubChem CID: 129631909
  TTD ID: D0D9NZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Superoxide dismutase Cu-Zn (SOD Cu-Zn)	TT6RVLG	SODC_HUMAN	Inhibitor	[1]

References

• [1] Antitumor effects of photodynamic therapy are potentiated by 2-methoxyestradiol. A superoxide dismutase inhibitor. J Biol Chem. 2003 Jan 3;278(1):407-14.