Basic Description

Synonyms	Nelotanserin (USAN/INN) \| Nelotanserin [USAN:INN] \| UNII-4ZA73QEW2P \| AKOS016313895 \| SB19023 \| BDBM50324541 \| APD 125 \| CHEBI:177438 \| 1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-diluorophenyl)urea \| AKOS027255058 \| APD125(Nelotanserin) \|
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Nelotanserin is a potent 5-HT 2A inverse agonist, a moderately potent 5-HT 2C partial inverse agonist and a weak 5-HT 2B inverse agonist, with IC 50 s of 1.7, 79, 791 nM in IP accumulation assays, respectively.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Action Type	INVERSE AGONIST
Mechanism of action	Serotonin 2a (5-HT2a) receptor inverse agonist
Product Description	Nelotanserin is a potent 5-HT 2A inverse agonist, a moderately potent 5-HT 2C partial inverse agonist and a weak 5-HT 2B inverse agonist, with IC 50 s of 1.7, 79, 791 nM in IP accumulation assays, respectively. In Vitro Results from IP accumulation assays suggest that Nelotanserin is a potent 5-HT 2A full inverse agonist (IC 50 =1.7 nM), a moderately potent 5-HT 2C partial inverse agonist (IC 50 =79 nM) (maximal response was 62% of the response obtained for the reference inverse agonist clozapine), and a weak 5-HT 2B inverse agonist (IC 50 =791 nM). Nelotanserin displays high affinity for recombinant human 5-HT 2A receptors (K i =0.35 nM), moderate affinity for human 5-HT 2C receptors (K i =100 nM), and low affinity for human 5-HT 2B receptors (2000 nM) stably expressed in HEK293 cells. The results suggest that Nelotanserin has a 262-fold higher affinity for human 5-HT 2A than 5-HT 2C receptors and a 6610-fold higher affinity for human 5-HT 2A than 5-HT 2B receptors. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo Each compound is tested in a minimum of five rats by oral gavage with administration occurring in the middle of the inactive period, 6 h after light onset. The delta power during non-REM sleep (NREMS) is significantly different between all the analogues tested and the vehicle control. Nelotanserin (Compound 39) produces significant increases in delta power that persist for the first 4 h following dosing. Significant differences are found, however, in NREMS bout length. Nelotanserin significantly increases NREMS bout length during the first hour following dosing, and 3 does so during the second hour. In conjunction with this increased NREM bout duration, the number of NREM bouts decrease during the first hour for Nelotanserin (p<0.01) as well as for compound 15 (p<0.05). MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:5-HT 2A Receptor 1.7 nM (IC 50 ) 5-HT 2C Receptor 79 nM (IC 50 ) 5-HT 2B Receptor 791 nM (IC 50 )

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Pyrazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrazoles
Alternative Parents	N-phenylureas Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Fluorobenzenes Aryl bromides Aryl fluorides Heteroaromatic compounds Ureas Azacyclic compounds Carbonyl compounds Organonitrogen compounds Organic oxides Organobromides Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpyrazole - N-phenylurea - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Heteroaromatic compound - Urea - Ether - Azacycle - Organic nitrogen compound - Organohalogen compound - Organobromide - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	3.3

Associated Targets(Human)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (3 Activities)

Discover Target: HTR2A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Brain (1 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
INCHI	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)
InChIKey	COSPVUFTLGQDQL-UHFFFAOYSA-N
Smiles	CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=C(C=C(C=C3)F)F)OC
Isomeric SMILES	CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=C(C=C(C=C3)F)F)OC
PubChem CID	11683556
Molecular Weight	437.24

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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10 results found

Lot Number	Certificate Type	Date	Item
C2511501	Certificate of Analysis	Oct 31, 2024	N646312
C2511502	Certificate of Analysis	Oct 31, 2024	N646312
C2511517	Certificate of Analysis	Oct 31, 2024	N646312
C2511518	Certificate of Analysis	Oct 31, 2024	N646312
C2511519	Certificate of Analysis	Oct 31, 2024	N646312
C2511520	Certificate of Analysis	Oct 31, 2024	N646312
C2511523	Certificate of Analysis	Oct 31, 2024	N646312
C2511524	Certificate of Analysis	Oct 31, 2024	N646312
C2511537	Certificate of Analysis	Oct 31, 2024	N646312
C2511538	Certificate of Analysis	Oct 31, 2024	N646312

Chemical and Physical Properties

Solubility	DMSO : ≥ 32 mg/mL (73.19 mM)
Molecular Weight	437.200 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	436.035 Da
Monoisotopic Mass	436.035 Da
Topological Polar Surface Area	68.200 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	518.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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SKU	Size	Availability	Price
N646312-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$69.90
N646312-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$99.90
N646312-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$179.90
N646312-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$339.90
N646312-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$519.90

Nelotanserin - 99%, high purity , Serotonin 2a (5-HT2a) receptor inverse agonist, CAS No.839713-36-9, Serotonin 2a (5-HT2a) receptor inverse agonist

Basic Description

Taxonomic Classification

Product Properties

Associated Targets(Human)

Associated Targets(non-human)

Mechanisms of Action

Names and Identifiers

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

Chemical and Physical Properties

Solution Calculators

Molarity Calculator

Dilution Calculator

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