L-372662 - Moligand™,≥98% , CAS No.162045-26-3

CAS: 162045-26-3 Cat. No.: L646313 Formule: C₃₃H₃₈N₄O₆ Poids moléculaire: 586.68 PubChem CID: 5311202

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM50064711 | NS95DW687N | Q27078395 | 2H-3,1-Benzoxazin-2-one, 1,4-dihydro-1-(1-(2-methoxy-4-((1-((2-methyl-1-oxido-3-pyridinyl)methyl)-4-piperidinyl)oxy)benzoyl)-4-piperidinyl)- | GTPL2253 | 3-((4-(3-METHOXY-4-(4-(2-OXO-2H-BENZO[D][1,3]OXAZIN-1(4H)-YL)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

BDBM50064711 | NS95DW687N | Q27078395 | 2H-3,1-Benzoxazin-2-one, 1,4-dihydro-1-(1-(2-methoxy-4-((1-((2-methyl-1-oxido-3-pyridinyl)methyl)-4-piperidinyl)oxy)benzoyl)-4-piperidinyl)- | GTPL2253 | 3-((4-(3-METHOXY-4-(4-(2-OXO-2H-BENZO[D][1,3]OXAZIN-1(4H)-YL)

Spécifications et pureté

Moligand™,≥98%

Mécanismes biochimiques et physiologiques

L-372662 is a potent non-peptide oxytocin antagonist with a Ki value of 4.8. The Kd value of L-372662 for wild-type hOTR and [A318G]OTR is 5.8 nM and 73 nM. L-372662 shows selectivity to OTR:V1aR.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC1=C(C=CC=[N+]1[O-])CN2CCC(CC2)OC3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5C6=CC=CC=C6COC5=O)OC

IUPAC Name

1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

InChIKey

SKWSXDUHUVMPBT-UHFFFAOYSA-N

INCHI

1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3

Isomères SMILES

CC1=C(C=CC=[N+]1[O-])CN2CCC(CC2)OC3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5C6=CC=CC=C6COC5=O)OC

CAS alternatif

162045-26-3

PubChem CID

5311202

Termes d'entrée MeSH

1-(1-4-(1-(2-methyl-1-oxidopridin-3-ylmetyhl)piperidin-4-yloxyl-2-methoxybenzoyl)piperidin-4-yl)-1,4-dihydrobenz(d)(1,3)oxazin-2-one;L 372662;L-372662

Poids moléculaire

586.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzoxazines Benzamides Anisoles Methoxybenzenes Phenoxy compounds Methylpyridines Alkyl aryl ethers Aralkylamines Pyridinium derivatives Heteroaromatic compounds Carbamate esters Tertiary carboxylic acid amides Trialkylamines Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzoxazine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Methylpyridine - Aralkylamine - Piperidine - Pyridine - Pyridinium - Tertiary carboxylic acid amide - Carbamic acid ester - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organic salt - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
• 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

Cibles associées (humaines)

OXTR Tclin Oxytocin receptor (2 Activities)

Discover Target: OXTR

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

AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

Discover Target: AVPR2

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

OXTR Tclin Oxytocin receptor (1962 Activities)

Discover Target: OXTR

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

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

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

Cibles associées (non humaines)

Pan troglodytes (415 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 100 mg/mL (170.45 mM; Need ultrasonic)
• Poids moléculaire: 586.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 586.279 Da
• Monoisotopic Mass: 586.279 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 938.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 162045-26-3, the molecular formula is C33H38N4O6, and the molecular weight is 586.68 g/mol. InChIKey SKWSXDUHUVMPBT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.