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

General Information of Drug (ID: DR3969)
Drug Name
EM-800
Synonyms
EM-800; UNII-XCR716LECP; XCR716LECP; 182167-03-9; Em 800; SCH 57050; BIDD:ER0061; SCHEMBL1821303; CHEMBL308234; 189021-25-8; (s)-(+)-4-[7-(2,2-dimethyl-1-oxopropoxy)-4-meth-yl-2-[4-[2-(1-piperidinyl)-ethoxy]phenyl]-2h-1-benzopyran-3-yl]-phenyl 2,2-dimethylpropanoate
Indication Osteoporosis [ICD11: FB83] Discontinued in Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 625.8 Topological Polar Surface Area 74.3
Heavy Atom Count 46 Rotatable Bond Count 12
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
9873952
CAS Number
182167-03-9
TTD Drug ID
D0MU0S
Formula
C39H47NO6
Canonical SMILES
CC1=C([C@@H](OC2=C1C=CC(=C2)OC(=O)C(C)(C)C)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)OC(=O)C(C)(C)C
InChI
InChI=1S/C39H47NO6/c1-26-32-20-19-31(45-37(42)39(5,6)7)25-33(32)46-35(34(26)27-11-17-30(18-12-27)44-36(41)38(2,3)4)28-13-15-29(16-14-28)43-24-23-40-21-9-8-10-22-40/h11-20,25,35H,8-10,21-24H2,1-7H3/t35-/m0/s1
InChIKey
OEKMGABCSLYWOP-DHUJRADRSA-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
EM-652 DM015206
155435
Unclear - Unclear 1 [3]
EM-652-4'-Glucuronide DM017975 N. A. Conjugation - Glucuronidation 2 [2]
EM-652-7-Glucuronide DM017974 N. A. Conjugation - Glucuronidation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009734 EM-800 EM-652 Unclear - Unclear Unclear [3]
MR009735 EM-652 EM-652-7-Glucuronide Conjugation - Glucuronidation UGT1A1 [2]
MR009736 EM-652 EM-652-4'-Glucuronide Conjugation - Glucuronidation UGT1A1 [2]
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009862)
2 Glucuronidation of the nonsteroidal antiestrogen EM-652 (SCH 57068), by human and monkey steroid conjugating UDP-glucuronosyltransferase enzymes
3 The interaction of raloxifene and the active metabolite of the antiestrogen EM-800 (SC 5705) with the human estrogen receptor

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