PNU 22394 hydrochloride - ≥99%(HPLC) , CAS No.15923-42-9

CAS: 15923-42-9 Cat. No.: P287487 Molecular Weight: 236.74 PubChem CID: 16759162

GRADE & PURITY ≥99%(HPLC)

Synonyms

1,2,3,4,5,6-HEXAHYDRO-6-METHYL-AZEPINO[4,5-B]INDOLE HYDROCHLORIDE | 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole;hydrochloride | PNU22394 hydrochloride | PNU-22394 hydrochloride | PNU 22394 hydrochloride | 6-Methyl-1,2,3,4,5,6-hexahydroazepino[4,5-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

1, 2, 3, 4, 5, 6-HEXAHYDRO-6-METHYL-AZEPINO[4, 5-B]INDOLE HYDROCHLORIDE | 6-methyl-2, 3, 4, 5-tetrahydro-1H-azepino[4, 5-b]indole;hydrochloride | PNU22394 hydrochloride | PNU-22394 hydrochloride | PNU 22394 hydrochloride | 6-Methyl-1, 2, 3, 4, 5, 6-hexahydroazepino[4, 5-

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Potent 5-HT2Cagonist and partial 5-HT2A/5-HT2Bagonist. Non-selective between 5-HT2receptor subtypes (Kivalues are 18, 18 and 66 nM for human recombinant 5-HT2C, 5-HT2Aand 5-HT2Breceptors respectively). Reduces food intake in rats following subcutaneous ad

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CN1C2=C(CCNCC2)C3=CC=CC=C31.Cl
• IUPAC Name: 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole;hydrochloride
• InChIKey: SAIGGEUWSYESTR-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2.ClH/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15;/h2-5,14H,6-9H2,1H3;1H
• Isomeric SMILES: CN1C2=C(CCNCC2)C3=CC=CC=C31.Cl
• PubChem CID: 16759162
• Molecular Weight: 236.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Tertiary alkylarylamines Azepines Benzenoids Dialkylamines Azacyclic compounds Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Tertiary aliphatic/aromatic amine - Azepine - Benzenoid - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic salt - Amine - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic chloride salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: Not available

Data sources

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

Associated Targets(Human)

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 23.67, Max Conc. mM: 100
• Molecular Weight: 236.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 236.108 Da
• Monoisotopic Mass: 236.108 Da
• Topological Polar Surface Area: 17.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 229.000
• 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: 2

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