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

General Information of Drug (ID: DR0143)
Drug Name
LJPC-0118
Synonyms
Artesunate; NC00125; SAM001246628; SCHEMBL5694921; SR-01000763413; USD5X0Z99I; ZINC8214489; beta-Artesunate; (3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol, hydrogen succinate; 182824-33-5; 4-oxo-4-(trimethyl[?]yl)oxy-butanoic acid; 88495-63-0; AC1L23PW; AC1Q5VRV; AK128401; AKOS016015102; AN-6507; CCG-100875; CHEBI:94751; CPD000466336; DTXSID3042681; HMS2051I14; MFCD00866204; MLS000759445; MLS001424053; SMR000466336; UNII-USD5X0Z99I
Indication Malaria [ICD11: 1F40] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 384.4 Topological Polar Surface Area 101
Heavy Atom Count 27 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
65664
PubChem SID
648995 ; 8189843 ; 26719843 ; 43122429 ; 46386645 ; 49681703 ; 57315649 ; 78981774 ; 92308404 ; 103437215 ; 104334337 ; 117548152 ; 124658878 ; 126665990 ; 135111419 ; 160641408 ; 163694254 ; 163854014 ; 172080248 ; 176484537 ; 179151377 ; 198944688 ; 223684205 ; 223712741 ; 225384251 ; 231493364 ; 252065633
ChEBI ID
CHEBI:94751
CAS Number
88495-63-0
TTD Drug ID
D0D4JO
Formula
C19H28O8
Canonical SMILES
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C
InChI
1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1
InChIKey
FIHJKUPKCHIPAT-NKHDUEHSSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Succinic Acid DM006355
1110
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00522132) Phase II Artesunate Study in Severe Malaria.
2 Identification of human cytochrome P(450)s that metabolise anti-parasitic drugs and predictions of in vivo drug hepatic clearance from in vitro data. Eur J Clin Pharmacol. 2003 Sep;59(5-6):429-42.

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