Pimethixene - CAS 314-03-4
Catalog number: 314-03-4
Category: Inhibitor
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Molecular Formula:
C19H19NS
Molecular Weight:
293.432
COA:
Inquire
Targets:
AChE
Description:
Pimethixene, also called as BP 400 or Calmixène, with antihistamine and anticholinergic properties it treats hyperactivity, anxiety, sleep disorders, and allergy.
Appearance:
Solid powder
Synonyms:
1-methyl-4-thioxanthen-9-ylidenepiperidine1-methyl-4-thioxanthen-9-ylidenepiperidineBP 400; BP400; BP-400Calmixènepimethixene
Solubility:
Soluble in DMSO
Storage:
Store in a cool and dry place and at 0 - 4℃ for short term (days to weeks) or -79℃ for long term (months to years).
MSDS:
Inquire
Shelf Life:
2 years
Boiling Point:
439.7±45.0 °C | Condition: Press: 760 Torr
Melting Point:
120-122 °C
Density:
1.192g/cm3
InChIKey:
NZLVRVYNQYGMAB-UHFFFAOYSA-N
InChI:
1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
Canonical SMILES:
CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1
1.LuxR-dependent quorum sensing: computer aided discovery of new inhibitors structurally unrelated to N-acylhomoserine lactones.
Soulère L1, Sabbah M, Fontaine F, Queneau Y, Doutheau A. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4355-8. doi: 10.1016/j.bmcl.2010.06.081. Epub 2010 Jun 17.
A virtual screening, involving flexible docking sequences within the LuxR, TraR and LasR binding sites, was used as a structural binding sites similarity filter to specifically target conserved residues in the proteins of the LuxR family (namely Tyr62, Trp66, Tyr70, Asp79, Trp94 for LuxR). This docking-based screening, employing a genetic algorithm, was performed on a 2344 chemical compounds library, together with empirical binding free energy (DeltaG(bind)) calculations. Docking results were analysed, and the compounds detected with reproducible low DeltaG(bind) values or identified as being in the top 120 for most of the docking sequences, were selected as hits candidates which interact with conserved residues. Biological evaluation with LuxR-dependent quorum sensing led to the discovery of some new inhibitors, namely tamoxifen, sertraline, pimethixene, terfenadine, fendiline and calmidazolium. Notably, calmidazolium was identified as one of the most potent AHL-structurally unrelated inhibitors of LuxR-dependent quorum sensing, with an IC(50) value of 7.
2.BF-1--a novel selective 5-HT2B receptor antagonist blocking neurogenic dural plasma protein extravasation in guinea pigs.
Schmitz B1, Ullmer C1, Segelcke D2, Gwarek M1, Zhu XR3, Lübbert H4. Eur J Pharmacol. 2015 Mar 15;751:73-80. doi: 10.1016/j.ejphar.2015.01.043. Epub 2015 Feb 7.
Serotonin 5-HT2B receptor antagonists have been proposed as migraine prophylactic drugs, but previously available 5-HT2B receptor antagonists displayed multiple monoaminergic side effects and had to be withdrawn from the market. Here, we set out to identify a novel antagonist with high affinity and selectivity towards 5-HT2B receptors. To test the affinity of new compounds towards various receptors, we generated a broad series of cells functionally coupling human monoaminergic receptors to luciferase. Using the cell lines we revealed pimethixene (1-methyl-4-(9H-thioxanthen-9-ylidene)piperidine) as highly potent, albeit non-selective 5-HT2B receptor antagonist and optimized its chemical structure to create highly potent and selective 5-HT2B receptor antagonists. We selected the methoxythioxanthene BF-1 for further analysis. In comparison to pimethixene, it lacked high affinities to 5-HT1A, 5-HT2A, 5-HT2C, histamine H1, dopamine D1 and D2 as well as muscarinic M1 and M2 receptors.
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