BMS-816336 - ≥99% , CAS No.1009583-20-3

CAS: 1009583-20-3 Cat. No.: B647971 Formule: C₂₁H₂₇NO₃ Poids moléculaire: 341.44 PubChem CID: 59336911

GRADE & PURITY ≥99%

Synonyms

UNII-HLF8J24L87 | 1009365-98-3 | (Rac)-BMS-816336 | MS-25220 | SCHEMBL13216606 | 1009583-20-3 | Ethanone, 1-(3-hydroxy-1-azetidinyl)-2-(6-hydroxy-2-phenyltricyclo(3.3.1.13,7)dec-2-yl)- | 1009583-83-8 | AKOS040736521 | AKOS040736096 | 1-(3-hydroxyazetidin-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

BMS-816336 is a novel, potent and orally bioavailable inhibitor against human 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) enzyme with an IC 50 of 3.0 nM

In Vitro

11β-HSD1 inhibition may be useful in the treatment of type II diabetes and other potential clinical utilities such as atheroprotection and cognitive protection. BMS-816336 (6n-2) inhibits 11β-HSD1 enzyme in HEK and 3T3L1 cells with IC 50 s of 37.3 and 28.6 nM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

BMS-816336 represents a potential new treatment for type 2 diabetes, metabolic syndrome, and other human diseases modulated by glucocorticoid control. BMS-816336 (6n-2) exhibits a robust acute pharmacodynamic effect in cynomolgus monkeys (ED 50 =0.12 mg/kg) and in DIO mice (1, 3, 10, 30, 100 mg/kg, 120 mintues). It is orally bioavailable (%F ranges from 20 to 72% in preclinical species) and has a predicted pharmacokinetic profile of a high peak to trough ratio and short half-life in humans . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Nonfasting diet-induced obese male mice Dosage: 1, 3, 10, 30, 100 mg/kg Administration: Oral, 120 mintues Result: ED 50 =8.6 mg/kg and a plasma EC 50 of 0.85 μM in this model .

Form:Solid

IC50& Target:IC50: 3.0 nM (11β-HSD1)

Specifications

Synonymes

UNII-HLF8J24L87 | 1009365-98-3 | (Rac)-BMS-816336 | MS-25220 | SCHEMBL13216606 | 1009583-20-3 | Ethanone, 1-(3-hydroxy-1-azetidinyl)-2-(6-hydroxy-2-phenyltricyclo(3.3.1.13,7)dec-2-yl)- | 1009583-83-8 | AKOS040736521 | AKOS040736096 | 1-(3-hydroxyazetidin-

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

BMS-816336 is a novel, potent and orally bioavailable inhibitor against human 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) enzyme with an IC 50 of 3.0 nM.

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.

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: C1C2CC3CC(C2O)CC1C3(CC(=O)N4CC(C4)O)C5=CC=CC=C5
• IUPAC Name: 1-(3-hydroxyazetidin-1-yl)-2-(6-hydroxy-2-phenyl-2-adamantyl)ethanone
• InChIKey: OAAZMUGLOXGVNH-UHFFFAOYSA-N
• INCHI: 1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2
• Isomères SMILES: C1C2CC3CC(C2O)CC1C3(CC(=O)N4CC(C4)O)C5=CC=CC=C5
• CAS alternatif: 1009365-98-3,1009583-20-3
• PubChem CID: 59336911
• Termes d'entrée MeSH: 2-(2-phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone;BMS-816336
• Poids moléculaire: 341.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Tertiary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Azetidines Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Monocyclic benzene moiety - Tertiary carboxylic acid amide - Cyclic alcohol - Secondary alcohol - Carboxamide group - Azetidine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

HSD11B1 Tclin Corticosteroid 11-beta-dehydrogenase isozyme 1 (1 Activities)

Discover Target: HSD11B1

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

Propriétés chimiques et physiques

• Solubilité: DMSO : 300 mg/mL (878.63 mM; Need ultrasonic)
• Poids moléculaire: 341.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 341.199 Da
• Monoisotopic Mass: 341.199 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 505.000
• 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