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

General Information of Drug (ID: DR0081)
Drug Name
EXR-202
Synonyms
Ambroxol hydrochloride; Ambroxol HCl; Ambroxol Hydrochloride [JAN]; Ambroxol hydrochloride; Ambroxol hydrochloride (JAN); Ambroxolhydrochloride; Mucoangin; Mucosolvan; 1384955-66-1; 15942-05-9; 2-Amino-3,5-dibromo-N-[trans-4-hydroxycyclohexyl]benzylamine; 23828-92-4; 4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol hydrochloride; CC995ZMV90; UNII-CC995ZMV90; cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride; trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride
Indication Parkinsonism [ICD11: 8A00] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 414.56 Topological Polar Surface Area 58.3
Heavy Atom Count 19 Rotatable Bond Count 3
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
108013
ChEBI ID
CHEBI:31198
CAS Number
18683-91-5
TTD Drug ID
D03DSR
Formula
C13H19Br2ClN2O
Canonical SMILES
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl
InChI
1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H
InChIKey
QNVKOSLOVOTXKF-UHFFFAOYSA-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
DBAA DM004216
219491
Unclear 1 [3]
DHTQ DM004215 N. A. Unclear 1 [3]
Hydroxy-ambroxol DM004213 N. A. Oxidation - Hydrolyzationn 1 [4]
Methylene-dioxy-ambroxol DM004214 N. A. Unclear 2 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004605 EXR-202 Hydroxy-ambroxol Oxidation - Hydrolyzationn Unclear [4]
MR004607 EXR-202 DHTQ Unclear Unclear [3]
MR004608 EXR-202 DBAA Unclear CYP3A4 [3]
MR004606 Hydroxy-ambroxol Methylene-dioxy-ambroxol Unclear Unclear [4]
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 ClinicalTrials.gov (NCT02941822) Ambroxol in Disease Modification in Parkinson Disease.
2 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
3 Identification of CYP3A4 as the predominant isoform responsible for the metabolism of ambroxol in human liver microsomes. Xenobiotica. 2000 Jan;30(1):71-80.
4 Characterization of bromhexine and ambroxol in equine urine: effect of furosemide on identification and confirmation

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