EcoDrugPlus


Synonyms	ABR-215757 Paquinimod
Status
Molecule Category	Free-form
UNII	HB76GLG27V
EPA CompTox	DTXSID90179537


InChI Key	DIKSYHCCYVYKRO-UHFFFAOYSA-N
Smiles	CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C
InChI	InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C21H22N2O3
Molecular Weight	350.42
AlogP	3.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	62.54
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	26.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	81-100

Resources	Reference
ChEMBL	CHEMBL67776
DrugBank	DB13118
FDA SRS	HB76GLG27V
PubChem	54684617
SureChEMBL	SCHEMBL1573633

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

PAQUINIMOD

Structure

Physicochemical Descriptors

Pharmacology

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