azelaprag - Moligand™ , Agonist of apelin receptor, CAS No.A607900, Agonist of apelin receptor

CAS: A607900 Cat. No.: A607900 PubChem CID: 122702529

GRADE & PURITY Moligand™

Synonyms

2049980-18-7 | Azelaprag [INN] | AKOS040741204 | AMG986 | AMG-986 | Azelaprag | BDBM363380 | (2S,3R)-N-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4H-1,2,4-triazol-3-yl)-3-(5-methyl-2-pyrazinyl)-2-butanesulfonamide | GTPL10061 | 2-Pyrimidineethanesu

Storage

Room temperature

Specifications

Synonyms

2049980-18-7 | Azelaprag [INN] | AKOS040741204 | AMG986 | AMG-986 | Azelaprag | BDBM363380 | (2S, 3R)-N-(4-(2, 6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4H-1, 2, 4-triazol-3-yl)-3-(5-methyl-2-pyrazinyl)-2-butanesulfonamide | GTPL10061 | 2-Pyrimidineethanesu

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of apelin receptor

Names and Identifiers

• Canonical Smiles: COc1cccc(c1n1c(nnc1c1cncc(c1)C)NS(=O)(=O)[C@H]([C@@H](c1ncc(cn1)C)C)C)OC
• IUPAC Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylpyridin-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• InChIKey: DOMQFIFVDIAOOT-ROUUACIJSA-N
• INCHI: 1S/C25H29N7O4S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(35-5)8-7-9-21(22)36-6)31-37(33,34)18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18-/m0/s1
• Isomeric SMILES: CC1=CC(=CN=C1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)[C@@H](C)[C@H](C)C4=NC=C(C=N4)C
• PubChem CID: 122702529

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Phenyl-1,2,4-triazoles Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Methylpyridines Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Organic sulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Phenyl-1,2,4-triazole - Phenyltriazole - M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Methylpyridine - Alkyl aryl ether - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Aminosulfonyl compound - 1,2,4-triazole - Triazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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)

APLNR Tchem Apelin receptor (2 Activities)

Discover Target: APLNR

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 523.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 523.2 Da
• Monoisotopic Mass: 523.2 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 810.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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