SITAMAQUINE


Synonyms	Sitamaquine WR 6026
Status
Molecule Category	UNKNOWN
UNII	5AIJ4TGC6B
EPA CompTox	DTXSID70206395


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	RVAKDGYPIVSYEU-UHFFFAOYSA-N
Smiles	CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H33N3O
Molecular Weight	343.52
AlogP	4.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	37.39
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
DNDI: Malaria in Vitro, 72 hour	Plasmodium falciparum	80.0 nM
Growth inhibiting activity of Naegleria gruberi in vitro	Naegleria gruberi	40.1 %

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL57004
DrugBank	DB04909
FDA SRS	5AIJ4TGC6B
PharmGKB	PA166115581
PubChem	42548
SureChEMBL	SCHEMBL1070741
ZINC	ZINC000001535009

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).