EcoDrugPlus


Synonyms	Sitamaquine WR 6026
Status
Molecule Category	Free-form
UNII	5AIJ4TGC6B
EPA CompTox	DTXSID70206395


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

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

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SITAMAQUINE

Structure

Physicochemical Descriptors

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