BI-167107 - Moligand™ , Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor, CAS No.1202235-68-4, Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor

CAS: 1202235-68-4 Cat. No.: B608044 PubChem CID: 45483813

GRADE & PURITY Moligand™

Synonyms

BI167107 | compound 6b

Storage

Room temperature

Specifications

Synonyms

BI167107 | compound 6b

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of β 1-adrenoceptor;Agonist of β 2-adrenoceptor

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1CC(C)(C)NCC(C2=C3C(=C(C=C2)O)NC(=O)CO3)O
• IUPAC Name: 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
• InChIKey: NWQXBEWHTDRJIP-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)
• Isomeric SMILES: CC1=CC=CC=C1CC(C)(C)NCC(C2=C3C(=C(C=C2)O)NC(=O)CO3)O
• PubChem CID: 45483813
• MeSH Entry Terms: BI-167107;BI167107

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Amphetamines and derivatives Phenylpropanes Toluenes 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 Aromatic alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Amphetamine or derivatives - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Aralkylamine - Toluene - Oxazinane - Benzenoid - Monocyclic benzene moiety - Carboxamide group - Lactam - 1,2-aminoalcohol - Amino acid or derivatives - Secondary carboxylic acid amide - Secondary alcohol - Ether - Oxacycle - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Alcohol - 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: 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)

ADRB2 Tclin Beta-2 adrenergic receptor (1 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (1 Activities)

Discover Target: ADRB1

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 370.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 370.189 Da
• Monoisotopic Mass: 370.189 Da
• Topological Polar Surface Area: 90.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 512.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1