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

General Information of Drug (ID: DR0018)
Drug Name
CTK1G9578
Synonyms
Delta(5)-androstene-3,17-dione; HEE11L5C3G; SCHEMBL1419434; SQGZFRITSMYKRH-QAGGRKNESA-N; ZINC100041759; delta5-ADD; delta5-Androstene-3,17-dione; .DELTA.5-Androsten-3,17-dione; .DELTA.5-Androstene-3,17-dione; 5-Androsten-3,17-dione; 5-Androstene-3,17-dione; 5-Androstenedione; 571-36-8; AC1L4NSA; AC1Q6OKV; Androst-5-en-3,17-dione; Androst-5-ene-3,17-dione; Androst-5-ene-3,17-dione (8CI)(9CI); C20252; CHEBI:83865; CHEMBL1743203; DB01456; NSC 12873; NSC-12873; NSC12873; UNII-HEE11L5C3G
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 286.4 Topological Polar Surface Area 34.1
Heavy Atom Count 21 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
160531
ChEBI ID
CHEBI:83865
CAS Number
571-36-8
Formula
C19H26O2
Canonical SMILES
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(=O)C4)C
InChI
1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey
SQGZFRITSMYKRH-QAGGRKNESA-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
MR005796 CTK1G9578 Unclear Unclear CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB01456)
2 Structure and mechanism of the complex between cytochrome P4503A4 and ritonavir. Proc Natl Acad Sci U S A. 2010 Oct 26;107(43):18422-7.

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