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

General Information of Drug (ID: DR1828)
Drug Name
SSR-97193
Synonyms Ferroquine; Ferroquine [INN]; SSR97193; 185055-67-8; 8D81JS19ET; UNII-8D81JS19ET
Indication Malaria [ICD11: 1F40] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 433.8 Topological Polar Surface Area 28.2
Heavy Atom Count 28 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
56841801
PubChem SID
100000000
CAS Number
185055-67-8
TTD Drug ID
D0I6YM
Formula
C23H24ClFeN3
Canonical SMILES
CN(C)CC1=C(C=[C-]C1)CNC2=C3C=CC(=CC3=NC=C2)Cl.C1C=CC=[C-]1.[Fe+2]
InChI
1S/C18H19ClN3.C5H5.Fe/c1-22(2)12-14-5-3-4-13(14)11-21-17-8-9-20-18-10-15(19)6-7-16(17)18;1-2-4-5-3-1;/h4,6-10H,5,11-12H2,1-2H3,(H,20,21);1-3H,4H2;/q2*-1;+2
InChIKey
DLYPREQTTOHKSM-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
4-amino-7 chloroquinoline DM001818
94711
Unclear 1 [2]
7-chloro-4-(2-hydroxymethylferrocenylmethyl) aminoquinoline DM003610 N. A. Unclear 1 [2]
Mono-N-demethyl ferroquine DM003608 N. A. Unclear 1 [2]
SSR-97193 Metabolite D DM003614 N. A. Oxidation - N-oxidation 1 [2]
SSR-97193 Metabolite E DM003613 N. A. Oxidation - Hydrolyzationn 1 [2]
Di-N-demethyl ferroquine DM003609 N. A. Unclear 2 [2]
SSR-97193 Metabolite F DM003611 N. A. Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004046 SSR-97193 Mono-N-demethyl ferroquine Unclear CYP2C19 ... [2]
MR004048 SSR-97193 7-chloro-4-(2-hydroxymethylferrocenylmethyl) aminoquinoline Unclear Unclear [2]
MR004050 SSR-97193 4-amino-7 chloroquinoline Unclear Unclear [2]
MR004051 SSR-97193 SSR-97193 Metabolite E Oxidation - Hydrolyzationn Unclear [2]
MR004052 SSR-97193 SSR-97193 Metabolite D Oxidation - N-oxidation Unclear [2]
MR004049 7-chloro-4-(2-hydroxymethylferrocenylmethyl) aminoquinoline SSR-97193 Metabolite F Unclear Unclear [2]
MR004047 Mono-N-demethyl ferroquine Di-N-demethyl ferroquine Unclear Unclear [2]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_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 ClinicalTrials.gov (NCT00988507) Dose Ranging Study of Ferroquine With Artesunate in African Adults and Children With Uncomplicated Plasmodium Falciparum Malaria.
2 In vitro metabolism of ferroquine (SSR97193) in animal and human hepatic models and antimalarial activity of major metabolites on Plasmodium falciparum. Drug Metab Dispos. 2006 Apr;34(4):667-82.

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