Basic information
- CAS
1986-67-0- Standard SMILES
CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1- InChIKey
XXLZPUYGHQWHRN-RPBOFIJWSA-N- Molecular formula
- C29H38N2O4
- Average molar mass
- 478.6 g/mol
- Monoisotopic mass
- 478.2831577
Overview
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.
Names & identifiers
- Preferred name
- Dehydroemetine
- IUPAC
- (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
- English name
- dehydroemetine
- Molecular formula
- C29H38N2O4
- Molecular weight
- 478.62
Names & synonyms
Dehydroemetine4914-30-1Mebadin2-DehydroemetineDehidroemetinaDehydroemetinum(-)-2,3-DehydroemetineBT 4362,3-DidehydroemetineRo 1-9334/19(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]quinolizineNSC-131546
Show more names
Dametin2,3-DEHYDROEMETINEdehydroemetine USP/EP/BPDehydroemetine hydrochlorideDehydroemetine, 10 mM in DMSO4H-Benzo[a]quinolizine, 3-ethyl-1,6,7,11b-tetrahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-, (11bS)-
2,3-Didehydro-6',7',10,11-tetramethoxyemetan7S79QT1T91DTXSID901023600Ro-19334193-Ethyl-9,10-dimethoxy-1,6,7,11b-tetrahydro-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl)-4H-benzo(a)quinolizineCHEBI:149634RO-1-9334/19NSC131546
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 52.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 744
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 94 · 94-96°
- alpha
- -183 ° · D -183°
- Boiling point
- 604.7 · 604.7±55.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 8.86 · 8.86±0.40(Predicted)
- form
- Solid
- color
- Off-white to light yellow
- FDA UNII
- 7 S79QT1T91 · 7S79QT1T91
- ATC code
- 1 AX09 · P01AX09
Chemistry & industry
Pharmacology
ATC CodeP - Antiparasitic products, insecticides and repellents
Applications
UsesDehydroemetine is an orally active antiparasitic agent. Dehydroemetine can inhibit parasites such as Entamoeba histolytica, and it can also be used in the research of parasitic diseases like visceral leishmaniasis[1][2][3].
Suppliers15 total
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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