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Dehydroemetine

CAT: 0013-GTR19203431-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203431-05Size:50 mg
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Description
Dehydroemetine is a synthetic analog of emetine with antiprotozoal activity. It is used in research for studying amoebiasis, including metronidazole-resistant strains, and cutaneous leishmaniasis, with applications in both in vitro and in vivo experimental models.
CAS Number
4914-30-1
Product Name Alternative
Dehydroemetine, Parasite, Malaria Parasite, P. falciparum
Field of Research
Infectious Disease & Virology
Purity
98.68% (May vary between batches)
Solubility
DMSO:25 mg/mL (52.23 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (4.18 mM)
Smiles
[H][C@@]12CC (C[C@H]3NCCc4cc (OC) c (OC) cc34) =C (CC) CN1CCc1cc (OC) c (OC) cc21
Molecular Formula
C29H38N2O4
Molecular Weight
478.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dehydroemetine

Dehydroemetine is a pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has a role as an antiprotozoal drug, an antimalarial and an antileishmanial agent. It is a member of isoquinolines, an aromatic ether and a pyridoisoquinoline. It derives from a hydride of an emetan.

CAS Number4914-30-1
PubChem CID21022
IUPAC Name(11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
Molecular FormulaC29H38N2O4
Molecular Weight478.6
XLogP3.7
Topological Polar Surface Area52.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity744
SMILES
CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC
InChI
InChI=1S/C29H38N2O4/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/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1
InChIKey
XXLZPUYGHQWHRN-RPBOFIJWSA-N
Chemical Structure
2D Structure
2D structure of Dehydroemetine
CAS: 4914-30-1
CID: 21022
Formula: C29H38N2O4
MW: 478.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass478.28315770
Monoisotopic Mass478.28315770
Topological Polar Surface Area52.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-121241-01Dehydroemetine
T67911-01(Iso) -Dehydroemetine
MBS5810485(Iso)-Dehydroemetine
HY-167739-01(S, S) -Dehydroemetine

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