O111

Octoclothepin maleate salt

Name: Octoclothepin maleate salt
Brand: SIGMA
Price: 108 USD

solid

Synonym(s):

1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methyl-piperazine maleate salt

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25 MG

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About This Item

Empirical Formula (Hill Notation):

C₁₉H₂₁ClN₂S · C₄H₄O₄

CAS Number:

4789-68-8

Molecular Weight:

460.97

NACRES:

NA.77

PubChem Substance ID:

24277921

UNSPSC Code:

12352200

MDL number:

MFCD00153855

Form:

solid

Quality level:

200

Key Documents

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Product Name

Octoclothepin maleate salt, solid

InChI

1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

SMILES string

[H]\C(=C(/[H])C(O)=O)C(O)=O.CN1CCN(CC1)C2Cc3ccccc3Sc4ccc(Cl)cc24

InChI key

GWKBZIADWSOIQV-BTJKTKAUSA-N

form

solid

color

white

solubility

45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: >21 mg/mL

Quality Level

200

Gene Information

human ... DRD2(1813), HTR2A(3356), HTR2B(3357), HTR2C(3358)

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This Item	SML1941	U115	M149
Sigma-Aldrich O111 Octoclothepin maleate salt	Sigma-Aldrich SML1941 CGP3466B maleate salt	Sigma-Aldrich U115 U-101958 maleate salt	Sigma-Aldrich M149 Methiothepin mesylate salt
form solid	form powder	form solid	form solid
Quality Level 200	Quality Level 100	Quality Level 100	Quality Level 100
solubility 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: >21 mg/mL	solubility DMSO: 2 mg/mL, clear	solubility DMSO: 11 mg/mL, ethanol: 2.7 mg/mL, H₂O: 3 mg/mL	solubility H₂O: 13 mg/mL
color white	color white to beige	color off-white	color white
Gene Information human ... DRD2(1813), HTR2A(3356), HTR2B(3357), HTR2C(3358)	Gene Information -	Gene Information human ... DRD4(1815)	Gene Information human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR6(3362), HTR7(3363)

Biochem/physiol Actions

D₂ dopamine receptor antagonist; 5-HT₂ serotonin receptor antagonist.

pictograms

GHS06

signalword

Danger

hcodes

H301

pcodes

P301 + P310

Hazard Classifications

Acute Tox. 3 Oral

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

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Certificates of Analysis (COA)

Lot/Batch Number

068H4732V

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Conformational analysis and structural comparisons of (1R,3S)-(+)- and (1S,3R)-(-)-tefludazine, (S)-(+)- and (R)-(-)-octoclothepin, and (+)-dexclamol in relation to dopamine receptor antagonism and amine-uptake inhibition.

T Liljefors et al.

Journal of medicinal chemistry, 31(2), 306-312 (1988-02-01)

Conformational analysis with molecular mechanics (MM2(85] and molecular superimposition studies of (1R,3S)-(+)- and (1S,3R)-(-)-4-[3-(4-fluorophenyl)-6-(trifluoromethyl)indan-1-yl]-1- piperazineethanol (tefludazine) and (S)-(+)- and (R)-(-)-octoclothepin have been employed to identify biologically active conformations of these compounds with respect to dopamine receptor antagonism and amine-uptake inhibition.

Anti-inflammatory activities of Maillard reaction products from whey protein isolate fermented by Lactobacillus gasseri 4M13 in lipopolysaccharide-stimulated RAW264.7 cells.

Da Hyun Kim et al.

Journal of dairy science, 102(9), 7707-7716 (2019-07-22)

Maillard reaction products formed from whey protein isolate (WPI) and sugar have been shown to have an anti-inflammatory effect in vitro. Here, we incubated WPI and galactose (GWA) in an aqueous solution at 65°C for 24 h to produce a

Molecular field analysis of clozapine analogs in the development of a pharmacophore model of antipsychotic drug action.

B G Tehan et al.

Journal of molecular graphics & modelling, 19(5), 417-426 (2001-09-13)

In an attempt to elucidate some aspects of clozapine's favorable receptor binding profile, we modeled a series of 30 clozapine analogs using a pharmacophore based on the ligands octoclothepin and tefludazine. Molecular field analysis using CoMFA combined with HINT was

Downregulating NF-κB signaling pathway with triterpenoids for attenuating inflammation: in vitro and in vivo studies.

Min Chen et al.

Food & function, 10(8), 5080-5090 (2019-07-31)

Acanthopanax trifoliatus (L.) Merr., an edible medicinal plant from Southeast Asia, exerts a wide range of bioactivities, such as anti-inflammatory activity. However, the anti-inflammatory mechanisms of its action and active constituents remain unclear. Herein, the effects of two triterpenoids, namely

Octoclothepin enantiomers. A reinvestigation of their biochemical and pharmacological activity in relation to a new receptor-interaction model for dopamine D-2 receptor antagonists.

K P Bøgesø et al.

Journal of medicinal chemistry, 34(7), 2023-2030 (1991-07-01)

Octoclothepin (1) was resolved into its R and S enantiomers via the diastereomeric tartaric acid salts. The enantiomers were shown to be of high optical purity by 1H NMR with use of the chiral shift reagent (R)-(-)-2,2,2-trifluoro-1-(9-anthryl)ethanol. Pharmacological and biochemical

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Octoclothepin maleate salt