Details of the Drug

General Information of Drug (ID: DMHSL87)

Drug Name
Methoxyestradiol
Synonyms SCHEMBL18733359; CHEMBL1473145; HMS3229K11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.4
Topological Polar Surface Area (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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.
2 Copper binding by tetrathiomolybdate attenuates angiogenesis and tumor cell proliferation through the inhibition of superoxide dismutase 1. Clin Cancer Res. 2006 Aug 15;12(16):4974-82.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 The superoxide dismutase mimetic, tempol, reduces the bioavailability of nitric oxide and does not alter L-NAME-induced hypertension in rats. Basic Clin Pharmacol Toxicol. 2005 Jul;97(1):29-34.
5 Polyhemoglobin-superoxide dismutase-catalase-carbonic anhydrase: a novel biotechnology-based blood substitute that transports both oxygen and carbon dioxide and also acts as an antioxidant.Artif Cells Blood Substit Immobil Biotechnol.2011 Jun;39(3):127-36.
6 A lecithinized superoxide dismutase (PC-SOD) improves ulcerative colitis
7 Peyronie's disease: a critical appraisal of current diagnosis and treatment. Int J Impot Res. 2008 Sep-Oct;20(5):445-59.
8 Evaluation of EUK-189, a synthetic superoxide dismutase/catalase mimetic as a radiation countermeasure. Immunopharmacol Immunotoxicol. 2008;30(2):271-90.
9 AEOL-10150 (Aeolus). Curr Opin Investig Drugs. 2006 Jan;7(1):70-80.