Olodaterol - Moligand™, 10mM in DMSO , Agonist of β 2-adrenoceptor, CAS No.868049-49-4, Agonist of β 2-adrenoceptor

CAS: 868049-49-4 Cat. No.: O426466 Formule: C₂₁H₂₆N₂O₅ Poids moléculaire: 386.44 Numéro CE: 813-858-3

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

BI 1744 | AC-29048 | 6-hydroxy-8-(1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one | 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one | BI-1744 | DTXSI

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

BI 1744 | AC-29048 | 6-hydroxy-8-(1-hydroxy-2-((2-(4-methoxyphenyl)-1,1-dimethylethyl)amino)ethyl)-2H-1,4-benzoxazin-3(4H)-one | 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one | BI-1744 | DTXSI

Spécifications et pureté

Moligand™, 10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Agonist of β 2-adrenoceptor

Noms et identifiants

• Pubchem Sid: 528771350
• Sourires canoniques: CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)O
• IUPAC Name: 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
• InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
• INCHI: 1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
• Isomères SMILES: CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O
• Poids moléculaire: 386.44
• Reaxy-Rn: 12397753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12397753&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Amphetamines and derivatives Benzomorpholines Phenylpropanes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Lactams Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Amphetamine or derivatives - Benzomorpholine - Phenylpropane - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Oxazinane - Amino acid or derivatives - 1,2-aminoalcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Lactam - Oxacycle - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Carbonyl group - Hydrocarbon derivative - Alcohol - Aromatic alcohol - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• External Descriptors: aromatic ether - secondary alcohol - phenols - secondary amino compound - benzoxazine

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

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ADRB2 Tclin Beta-2 adrenergic receptor (3 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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MC3R Tchem Melanocortin receptor 3 (5659 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Cavia porcellus (23802 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 386.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 386.184 Da
• Monoisotopic Mass: 386.184 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Références

1. Lin-Song Teng, Zhen-Dong Ying, Xiao-Han Sun, Hao-Cheng Hou, Shi-Dong Qiu, Peng Liu, Ke-Jing Li, Lei Zhang, Xie-Huang Sheng.  (2025)  Formoterol, a clinically approved drug, inhibits ferroptosis by suppressing lipid peroxidation and attenuates APAP-induced acute liver injury.  CHEMICO-BIOLOGICAL INTERACTIONS,      [PMID:40914538] [10.1016/j.cbi.2025.111724]