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

General Information of Drug (ID: DR2963)
Drug Name
YM-992
Synonyms
Lubazodone HCl; Lubazodone hydrochloride; Lubazodone hydrochloride [USAN]; YM992; Lubazodone (TN); Lubazodone hydrochloride (USAN); SM-50C; YM-35992; (2S)-2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxymethyl]morpholine hydrochloride; (S)-2-(((7-fluoro-4-indanyl)oxy)methyl)morpholine hydrochloride
Indication Depression [ICD11: 6A70-6A7Z] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 287.76 Topological Polar Surface Area 30.5
Heavy Atom Count 19 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
157918
CAS Number
161178-10-5
TTD Drug ID
D01ESB
Formula
C14H19ClFNO2
Canonical SMILES
C1CC2=C(C=CC(=C2C1)F)OC[C@@H]3CNCCO3.Cl
InChI
InChI=1S/C14H18FNO2.ClH/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10;/h4-5,10,16H,1-3,6-9H2;1H/t10-;/m0./s1
InChIKey
HWEMEKZYQCJVEZ-PPHPATTJSA-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
YM-992 Metabolite M13 DM015210
157919
Unclear - Unclear 1 [2]
YM-992 Metabolite M6 DM016447
101058886
Unclear - Unclear 1 [2]
YM-992 Metabolite M9 DM017807 N. A. Unclear - Unclear 1 [2]
YM-992 Metabolite M8 DM017806 N. A. Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009346 YM-992 YM-992 Metabolite M6 Unclear - Unclear Unclear [2]
MR009348 YM-992 YM-992 Metabolite M9 Unclear - Unclear Unclear [2]
MR009349 YM-992 YM-992 Metabolite M13 Unclear - Unclear Unclear [2]
MR009347 YM-992 Metabolite M6 YM-992 Metabolite M8 Unclear - Unclear Unclear [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]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_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 800008166)
2 Identification of cytochrome P450 isoform involved in the metabolism of YM992, a novel selective serotonin re-uptake inhibitor, in human liver microsomes

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