Basic information
- CAS
388-51-2- Standard SMILES
COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC- InChIKey
BAQLUVXNKOTTHU-UHFFFAOYSA-N- Molecular formula
- C31H36ClN3O5S
- Average molar mass
- 598.2 g/mol
- Monoisotopic mass
- 597.2064201
Overview
Metofenazate is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is an organochlorine compound, a member of phenothiazines and a N-alkylpiperazine.
Names & identifiers
- Preferred name
- 2-(4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate
- IUPAC
- 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
- English name
- Methophenazine
- Molecular formula
- C31H36ClN3O5S
- Molecular weight
- 598.16
Names & synonyms
MetofenazateMethophenazine388-51-2MetofenazatoMetofenazatum27J5OW8OGT2-(4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoateCHEBI:59116DTXSID501920652-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoateperphenazintrimethoxybenzoate2-[4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl]ethyl 3,4,5-trimethoxybenzoate
Show more names
T-5Brn 0773134Metofenazato [inn-spanish]BAQLUVXNKOTTHU-UHFFFAOYSA-NMetofenazate (base and/or unspecified salts)1-Piperazineethanol, 4-(3-(2-chlorophenothiazin-10-yl)propyl)-, 3,4,5-trimethoxybenzoate
2-(4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate2-(4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)ethyl 3,4,5-trimethoxybenzoateRefChem:909280DTXCID601145562-(4-(3-(2-chlorophenothiazin-10-yl)-propyl)-1-piperazinyl)-ethyl-3,4,5-trimethoxybenzoateMetofenazate [INN]metophenazate2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 89 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 807
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 102 · 102-107°
- Boiling point
- 694.7 · 694.7±55.0 °C(Predicted)
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 7.32 · 7.32±0.10(Predicted)
- FDA UNII
- 27 J5OW8OGT · 27J5OW8OGT
Chemistry & industry
Applications
UsesMetofenazate-d9, is the labeled analogue of Metofenazate (M225805), a novel phenothiazine antipsychotic agent. It has also been shown to have MDR1 inhibitory activity, which may serve as a basis of the development of an effective MDR1 inhibitor drug.
Suppliers13 total
BOC Sciences1-631-485-4226; 16314854226 · [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]
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上海立崎生物医学研究中心18014399201 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
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TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
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Related reactions
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Compound notes
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