Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1863)
Drug Name
NSC-659853
Synonyms
Estradiol, 2-methoxy-; Panzem; Panzem NCD; (17beta)-2-Methoxyestra-1,3,5(10)-triene-3,17-diol; 2-Hydroxyestradiol 2-methyl ether; 2-Hydroxyestradol 2-methyl ether; 2-ME2; 2-MeOE2; 2-Methoxy-beta-estradiol; 2-Methoxy-estradiol; 2-Methoxyestra-1,3,5(10)-triene-3,17beta-diol; 2-Methoxyestradiol; 2-Methoxyestradiol (2-MeOE2); 2-Methoxyestradiol-17beta; 2-methoxy-17beta-estradiol; 2ME2; 362-07-2; 6I2QW73SR5; CHEBI:28955; CHEMBL299613; Estra-1,3,5(10)-triene-3,17-diol, 2-methoxy-, (17beta)-; MLS000028819; UNII-6I2QW73SR5
Indication Breast cancer [ICD11: 2C60] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 302.4 Topological Polar Surface Area 49.7
Heavy Atom Count 22 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
66414
PubChem SID
7686 ; 825710 ; 841378 ; 7887359 ; 8190445 ; 11532969 ; 12015344 ; 14898499 ; 14923020 ; 17405300 ; 17487140 ; 24278561 ; 24702257 ; 43123109 ; 48185196 ; 48334733 ; 49965824 ; 50473704 ; 53777845 ; 53787147 ; 56312168 ; 56313815 ; 56423644 ; 57288593 ; 57316122 ; 71821515 ; 90340800 ; 91690349 ; 92298266 ; 92304296 ; 99437043 ; 103231166 ; 103956563 ; 104226314 ; 104336411 ; 117616593 ; 121361504 ; 124749957 ; 124757104 ; 124799546 ; 124891665 ; 125163908 ; 126523247 ; 127663438 ; 131480734 ; 135024732 ; 136348789 ; 136367367 ; 137018345 ; 141146716
ChEBI ID
ChEBI:28955
CAS Number
362-07-2
TTD Drug ID
D06NYA
Formula
C19H26O3
Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O
InChI
1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKey
CQOQDQWUFQDJMK-SSTWWWIQSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) DM000880
443076
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001801 NSC-659853 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
References
1 HIF-1-alpha and survivin involved in the anti-apoptotic effect of 2ME2 after global ischemia in rats. Neurol Res. 2011 Jul;33(6):583-92.
2 Role of 2-methoxyestradiol, an Endogenous Estrogen Metabolite, in Health and Disease. Mini Rev Med Chem. 2015;15(5):427-38.
3 NORMAN Suspect List Exchange:2-Methoxyestradiol

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