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

General Information of Drug (ID: DR2505)
Drug Name
CS-6969
Synonyms Hydroxycholesterol; 24-hydroxycholesterol; IOWMKBFJCNLRTC-GHMQSXNDSA-N; SCHEMBL200705; cholest-5-ene-3beta,24-diol; 30271-38-6; 474-73-7; CHEBI:50515; CS-6969; CTK4J0024; HY-N2370
Indication Alzheimer disease [ICD11: 8A20] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 402.7 Topological Polar Surface Area 40.5
Heavy Atom Count 29 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
12302757
ChEBI ID
CHEBI:50515
CAS Number
474-73-7
Formula
C27H46O2
Canonical SMILES
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
InChI
1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
InChIKey
IOWMKBFJCNLRTC-GHMQSXNDSA-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
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005797 CS-6969 Unclear Unclear CYP39A1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Oxysterol 7-alpha-hydroxylase (CYP39A1) DME0619 Homo sapiens
CP39A_HUMAN
1.14.14.26
[2]
References
1 National Center for Advancing Translational Science-Inxight: drug (47IMW63S3F)
2 Association of CYP39A1, RUNX2 and oxidized alpha-1 antitrypsin expression in relation to cholangiocarcinoma progression. Asian Pac J Cancer Prev. 2014;15(23):10187-92.

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