Details of the Drug

General Information of Drug (ID: DMICMXE)

Drug Name
Ferroquine
Synonyms Ferroquine; UNII-8D81JS19ET; 8D81JS19ET; SSR97193; Ferroquine [INN]; 185055-67-8
Indication
Disease Entry ICD 11 Status REF
Malaria 1F40-1F45 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 433.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C23H24ClFeN3
IUPAC Name
7-chloro-N-[[2-[(dimethylamino)methyl]cyclopenta-1,4-dien-1-yl]methyl]quinolin-4-amine;cyclopenta-1,3-diene;iron(2+)
Canonical SMILES
CN(C)CC1=C(C=[C-]C1)CNC2=C3C=CC(=CC3=NC=C2)Cl.C1C=CC=[C-]1.[Fe+2]
InChI
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
Cross-matching ID
PubChem CID
56841801
CAS Number
185055-67-8
TTD ID
D0I6YM
INTEDE ID
DR1828

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Haematin (HA) TT0OV9N NOUNIPROTAC Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [3]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [3]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [3]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00988507) Dose Ranging Study of Ferroquine With Artesunate in African Adults and Children With Uncomplicated Plasmodium Falciparum Malaria. U.S. National Institutes of Health.
2 Insights into the mechanism of action of ferroquine. Relationship between physicochemical properties and antiplasmodial activity. Mol Pharm. 2005 May-Jun;2(3):185-93.
3 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.