Nelotanserin
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MedKoo CAT#: 319837

CAS#: 839713-36-9

Description: Nelotanserin, also known as APD125, is a potent and selective human 5-hydroxytryptamine2A inverse agonist for the treatment of insomnia. Nelotanserin has low nanomolar potency on the 5-HT(2A) receptor with at least 30- and 5000-fold selectivity compared with 5-HT(2C) and 5-HT(2B) receptors, respectively. Nelotanserin produced statistically significant improvements in objective parameters of sleep maintenance and sleep consolidation and was well tolerated in adults with primary chronic insomnia.

Chemical Structure

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Nelotanserin
CAS# 839713-36-9
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 319837
Name: Nelotanserin
CAS#: 839713-36-9
Chemical Formula: C18H15BrF2N4O2
Exact Mass: 436.03
Molecular Weight: 437.240
Elemental Analysis: C, 49.45; H, 3.46; Br, 18.27; F, 8.69; N, 12.81; O, 7.32

Price and Availability

Size Price Availability Quantity
10mg USD 150 Ready to ship
25mg USD 250 Ready to ship
50mg USD 450 Ready to ship
100mg USD 750 Ready to ship
200mg USD 1250 Ready to ship
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Synonym: APD125; APD-125; APD 125; Nelotanserin

IUPAC/Chemical Name: 1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl)-3-(2,4-difluorophenyl)urea

InChi Key: COSPVUFTLGQDQL-UHFFFAOYSA-N

InChi Code: InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)

SMILES Code: O=C(NC1=CC=C(F)C=C1F)NC2=CC=C(OC)C(C3=C(Br)C=NN3C)=C2

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Biological target: Nelotanserin is a potent 5-HT2A inverse agonist, a moderately potent 5-HT2C partial inverse agonist and a weak 5-HT2B inverse agonist, with IC50s of 1.7, 79, 791 nM in IP accumulation assays, respectively.
In vitro activity: TBD
In vivo activity: Individual doses were selected for each of the four compounds to measure their effects in rat sleep pharmacology studies that were 2-fold higher than the compound’s ED50 in the DOI model. The delta power during non-REM sleep (NREMS) was significantly different between all the analogues tested and the vehicle control (Figure 3). Compound 39 (Nelotanserin) produced significant increases in delta power that persisted for the first 4 h following dosing. No significant effects were found on either waking bout length or number of waking bouts. Significant differences were found, however, in NREMS bout length. Compound 39 significantly increased NREMS bout length during the first hour following dosing, and 3 did so during the second hour. In conjunction with this increased NREM bout duration, the number of NREM bouts decreased during the first hour for compound 39 (p < 0.01) as well as for compound 15 (p < 0.05). Reference: J Med Chem. 2010 Mar 11;53(5):1923-36. https://pubmed.ncbi.nlm.nih.gov/20143782/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 32.0 73.20

Preparing Stock Solutions

The following data is based on the product molecular weight 437.24 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Teegarden BR, Li H, Jayakumar H, Strah-Pleynet S, Dosa PI, Selaya SD, Kato N, Elwell KH, Davidson J, Cheng K, Saldana H, Frazer JM, Whelan K, Foster J, Espitia S, Webb RR, Beeley NR, Thomsen W, Morairty SR, Kilduff TS, Al-Shamma HA. Discovery of 1-[3-(4-bromo-2-methyl-2h-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea (nelotanserin) and related 5-hydroxytryptamine2A inverse agonists for the treatment of insomnia. J Med Chem. 2010 Mar 11;53(5):1923-36. doi: 10.1021/jm9007328. PMID: 20143782.
In vitro protocol: TBD
In vivo protocol: 1. Teegarden BR, Li H, Jayakumar H, Strah-Pleynet S, Dosa PI, Selaya SD, Kato N, Elwell KH, Davidson J, Cheng K, Saldana H, Frazer JM, Whelan K, Foster J, Espitia S, Webb RR, Beeley NR, Thomsen W, Morairty SR, Kilduff TS, Al-Shamma HA. Discovery of 1-[3-(4-bromo-2-methyl-2h-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea (nelotanserin) and related 5-hydroxytryptamine2A inverse agonists for the treatment of insomnia. J Med Chem. 2010 Mar 11;53(5):1923-36. doi: 10.1021/jm9007328. PMID: 20143782.

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1: Monti JM. Serotonin control of sleep-wake behavior. Sleep Med Rev. 2011
Aug;15(4):269-81. doi: 10.1016/j.smrv.2010.11.003. Epub 2011 Apr 2. Review.
PubMed PMID: 21459634.


2: Teegarden BR, Li H, Jayakumar H, Strah-Pleynet S, Dosa PI, Selaya SD, Kato N,
Elwell KH, Davidson J, Cheng K, Saldana H, Frazer JM, Whelan K, Foster J, Espitia
S, Webb RR, Beeley NR, Thomsen W, Morairty SR, Kilduff TS, Al-Shamma HA.
Discovery of
1-[3-(4-bromo-2-methyl-2h-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)ur
ea (nelotanserin) and related 5-hydroxytryptamine2A inverse agonists for the
treatment of insomnia. J Med Chem. 2010 Mar 11;53(5):1923-36. doi:
10.1021/jm9007328. PubMed PMID: 20143782.


3: Al-Shamma HA, Anderson C, Chuang E, Luthringer R, Grottick AJ, Hauser E,
Morgan M, Shanahan W, Teegarden BR, Thomsen WJ, Behan D. Nelotanserin, a novel
selective human 5-hydroxytryptamine2A inverse agonist for the treatment of
insomnia. J Pharmacol Exp Ther. 2010 Jan;332(1):281-90. doi:
10.1124/jpet.109.160994. Epub 2009 Oct 19. PubMed PMID: 19841476.