Details of the Drug

General Information of Drug (ID: DMY3JWO)

Drug Name
Sitamaquine
Synonyms WR-006026; WR-6026
Indication
Disease Entry ICD 11 Status REF
Infectious disease 1A00-CA43.1 Phase 2 [1]
Affected Organisms
Plasmodium
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 343.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H33N3O
IUPAC Name
N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine
Canonical SMILES
CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC
InChI
InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3
InChIKey
RVAKDGYPIVSYEU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42548
CAS Number
57695-04-2
UNII
5AIJ4TGC6B
DrugBank ID
DB04909
TTD ID
D0Q1LO
INTEDE ID
DR1866
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00381394) A Study Evaluating Sitamaquine Compared With Amphotericin B In The Treatment Of Visceral Leishmaniasis.. U.S. National Institutes of Health.
2 Differential cytochrome P450 2D metabolism alters tafenoquine pharmacokinetics. Antimicrob Agents Chemother. 2015 Jul;59(7):3864-9.