EcoDrugPlus


Status
Molecule Category	Free-form
UNII	2YM9179F4V
EPA CompTox	DTXSID80158573


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)

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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	360	-	-	-

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

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

OCTAAMINOACRIDINE

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