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

General Information of Drug (ID: DR0992)
Drug Name
Lumefantrine
Synonyms
Lumefantrine [INN]; Lumefantrine [USAN]; Benflumetol; ZUV4B00D9P; dl-Benflumelol; (+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol; (Z)-2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol; 01NP22J3SV; 2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol; 82186-77-4; C30H32Cl3NO; CHEBI:156095; DSSTox_CID_26663; HSDB 7210; MFCD05662268; NCGC00167490-01; UNII-01NP22J3SV; UNII-ZUV4B00D9P
Indication Malaria [ICD11: 1F40] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 528.9 Topological Polar Surface Area 23.5
Heavy Atom Count 35 Rotatable Bond Count 10
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
6437380
PubChem SID
11967754 ; 14885370 ; 43030476 ; 47205892 ; 50065264 ; 50112743 ; 57367877 ; 75869758 ; 81092876 ; 85352679 ; 92720559 ; 93620655 ; 99007025 ; 99443260 ; 103215332 ; 114553360 ; 121360926 ; 126619887 ; 126647975 ; 126666837 ; 131327225 ; 131332294 ; 134222610 ; 135065105 ; 135684152 ; 136375542 ; 136949638 ; 137249473 ; 144206044 ; 152057600 ; 160967877 ; 162170615 ; 163656731 ; 164825530 ; 170465388 ; 172090904 ; 173896963 ; 174477484 ; 174530872 ; 175612331 ; 176235915 ; 179148062 ; 179322661 ; 180372451 ; 184017215 ; 184548301 ; 185974013 ; 187072118 ; 196111343 ; 198991533
ChEBI ID
CHEBI:156095
CAS Number
82186-77-4
TTD Drug ID
D06MQM
Formula
C30H32Cl3NO
Canonical SMILES
CCCCN(CCCC)CC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O
InChI
1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-
InChIKey
DYLGFOYVTXJFJP-MYYYXRDXSA-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
Desbutyl-lumefantrine DM006448
9934522
Oxidation - Dealkylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006929 Lumefantrine Desbutyl-lumefantrine Oxidation - Dealkylation 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 Artemether was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Development of a paediatric physiologically based pharmacokinetic model to assess the impact of drug-drug interactions in tuberculosis co-infected malaria subjects: A case study with artemether-lumefantrine and the CYP3A4-inducer rifampicin. Eur J Pharm Sci. 2017 Aug 30;106:20-33.

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