2-[(5R)-4-{2-[3-(3-methylbutoxy)phenyl]acetyl}-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid - Moligand™ , Agonist of BB 3 receptor, CAS No.R609480, Agonist of BB 3 receptor

CAS: R609480 Cat. No.: R609480 PubChem CID: 91827365

GRADE & PURITY Moligand™

Synonyms

compound 9f

Storage

Room temperature

Specifications

Synonyms

compound 9f

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of BB 3 receptor

Names and Identifiers

• Canonical Smiles: CC(CCOc1cccc(c1)CC(=O)N1CCNc2c([C@H]1CC(=O)O)ccc(n2)C(F)(F)F)C
• IUPAC Name: 2-[(5R)-4-{2-[3-(3-methylbutoxy)phenyl]acetyl}-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
• InChIKey: DFAPMGLBHDJMNX-LJQANCHMSA-N
• INCHI: 1S/C24H28F3N3O4/c1-15(2)8-11-34-17-5-3-4-16(12-17)13-21(31)30-10-9-28-23-18(19(30)14-22(32)33)6-7-20(29-23)24(25,26)27/h3-7,12,15,19H,8-11,13-14H2,1-2H3,(H,28,29)(H,32,33)/t19-/m1/s1
• Isomeric SMILES: CC(C)CCOC1=CC=CC(=C1)CC(=O)N2CCNC3=C([C@H]2CC(=O)O)C=CC(=N3)C(F)(F)F
• PubChem CID: 91827365

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridodiazepines
• Alternative Parents: Phenylacetamides Phenol ethers Phenoxy compounds Alkyl aryl ethers Imidolactams Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido-para-diazepine - Phenylacetamide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridodiazepines. These are heterocyclic compounds containing a pyridine fused to a diazepine ring. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
• 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)

BRS3 Tchem Bombesin receptor subtype-3 (1 Activities)

Discover Target: BRS3

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