Emetine hydrochloride

CAT: 0931-T84871-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T84871-01Size:10 mg

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CAS Number

14198-59-5

Target

Others

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Bioactivity

This novel compound is an orally bioavailable antagonist of P2X3/P2X2/3 receptors, exhibiting potent activity with a pIC50 of 8 in both human and rat, and a pIC50 of 7.3 specifically for the human P2X2/3 receptor. It demonstrates high brain penetration, evidenced by a brain to plasma ratio of 6, and effectively blocks agonist-evoked intracellular Ca2+ flux and inward currents within the nanomolar range (10 nM to 1 μM) in cell lines that express human P2X3 and P2X2/3 receptors recombinantly. The compound also shows favorable pharmacokinetic properties, with a half-life (t1/2) of 1.63 hours and a time to reach maximum concentration (Tmax) of 30 minutes.

Smiles

C([C@H]1C[C@]2(C=3C(=CC(OC)=C(OC)C3)CCN2C[C@@H]1CC)[H])[C@@H]4C=5C(=CC(OC)=C(OC)C5)CCN4.Cl

Molecular Formula

C29H41ClN2O4

Molecular Weight

517.1

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Emetine Hydrochloride

Clusters of needles after drying at 221 °F. Turns yellow on exposure to light or heat. An injectable form of emetine, an anti amebic. Emetine is the active ingredient of ipecac. (EPA, 1998)

CAS Number	14198-59-5
PubChem CID	6603320
IUPAC Name	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
Molecular Formula	C29H41ClN2O4
Molecular Weight	517.1
Topological Polar Surface Area	52.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	36
Formal Charge	0
Complexity	679

SMILES

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl

InChI

InChI=1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1

InChIKey

HUEYSSLYFJVUIS-MRFSYGAJSA-N

Chemical Structure

2D Structure

CAS: 14198-59-5

CID: 6603320

Formula: C29H41ClN2O4

MW: 517.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	517.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	516.2754855
Monoisotopic Mass	516.2754855
Topological Polar Surface Area	52.2 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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TBZ2803	Emetine hydrochloride
448162-01	Emetine Hydrochloride Hydrate
sc-470668A	Emetine
HY-B1479A	Emetine (dihydrochloride)
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TRC-E521530-1MG	Emetine (>90%)

Emetine hydrochloride

Chemical Information

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