OCTAAMINOACRIDINE


Status
Molecule Category	UNKNOWN
UNII	2YM9179F4V
EPA CompTox	DTXSID80158573


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

Structure


InChI Key	BMRFESVZYWRROS-UHFFFAOYSA-N
Smiles	Nc1c2c(nc3c1CCCC3)CCCC2
InChI	InChI=1S/C13H18N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H2,(H2,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H18N2
Molecular Weight	202.3
AlogP	2.42
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	38.91
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.	None	360.0 nM
Primary screen in NF54 nanoGlo assay, in single point, at 2uM, 72h	Plasmodium falciparum	4.0 %

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL263198
FDA SRS	2YM9179F4V
SureChEMBL	SCHEMBL12507982
ZINC	ZINC000000330064

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).