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]
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
DrugBank ID
DB04909
TTD ID
D0Q1LO
INTEDE ID
DR1866

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.