PAQUINIMOD


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


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

Structure


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

Physicochemical Descriptors

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

Assay Description	Organism	Bioactivity	Reference
Inhibition of acute experimental autoimmune encephalomyelitis in SJL/N mice by 0.2 mg/kg/day p.o.	Mus musculus	81.0 %
Inhibition of acute experimental autoimmune encephalomyelitis (aEAE) induced in SJL/N mice at a dose of 1 mg/kg/day, (po)	Mus musculus	100.0 %

Related Entries

Cross References

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

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).