DC07090 dihydrochloride

Category	Enterovirus (EV)
CAS	1158264-37-9
Description	DC07090 dihydrochloride is a potent, reversible, low toxicity and competitive non-peptide inhibitor of human enterovirus 71 3C protease with an IC50 and a Ki value of 21.72 μM and 23.29 μM. It also inhibits the replication of coxsackievirus A16 (CVA16) with an EC50 value of 27.76 μM.

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Synonyms	2-Pyridinemethanamine, N-(4-oxazolo[4,5-b]pyridin-2-ylphenyl)-, hydrochloride (1:2); (4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)(pyridin-2-ylmethyl)amine dihydrochloride; (4-Oxazolo[4,5-b]pyridin-2-yl-phenyl)-pyridin-2-ylmethyl-amine Dihydrochloride
IUPAC Name	4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-N-(pyridin-2-ylmethyl)aniline;dihydrochloride
Molecular Weight	375.25
Molecular Formula	C18H16Cl2N4O
Canonical SMILES	C1=CC=NC(=C1)CNC2=CC=C(C=C2)C3=NC4=C(O3)C=CC=N4.Cl.Cl
InChI	InChI=1S/C18H14N4O.2ClH/c1-2-10-19-15(4-1)12-21-14-8-6-13(7-9-14)18-22-17-16(23-18)5-3-11-20-17;;/h1-11,21H,12H2;2*1H
InChIKey	NLHMKUDAEGGODS-UHFFFAOYSA-N
Purity	>98.00%
Solubility	Soluble in DMSO
Appearance	Solid powder
Storage	Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Complexity	372
Exact Mass	374.0701165
In Vitro	DC07090 dihydrochloride forms stable hydrogen-bonding interactions with the main chains of S128, G145, G164 and hydrophobic interactions with F25, L125, L127 and F170. DC07090 dihydrochloride (0.01~10 μM) shows micromolar potency against EV71 3Cpro. DC07090 dihydrochloride exhibits a highly inhibitory potency on EV71 replication with an EC50 value of 22.09 μM. DC07090 dihydrochloride inhibits CVA16 with an EC50 value of 27.76 μM.
Target	IC50: 21.72 μM (EV71 3C protease) Ki: 23.29 μM (EV71 3C protease) EC50: 27.76 μM (coxsackievirus A16)