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O111

Octoclothepin maleate salt

solid

Synonym(s):

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

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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
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form

solid

Quality Level

200

color

white

solubility

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

SMILES string

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

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-

InChI key

GWKBZIADWSOIQV-BTJKTKAUSA-N

Gene Information

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

Biochem/physiol Actions

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

pictograms

Skull and crossbones
GHS06

signalword

Danger

hcodes

H301

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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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.
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
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
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Global Trade Item Number

SKUGTIN
LPS2504053252324598