E339-3D6 - Moligand™ , Agonist of apelin receptor, CAS No.E610041, Agonist of apelin receptor

CAS: E610041 Cat. No.: E610041 PubChem CID: 73755182

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of apelin receptor

Names and Identifiers

• Canonical Smiles: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCCC(C(=O)NC(C(=O)NC2CC[NH+](CC2)C)Cc2cn(c[n+]2C)Cc2ccccc2)NC(=O)CC2=CSC(=N)[NH+]2C)ccc(=[N+](CC)CC)c1)CC
• IUPAC Name: 4-{[(1-{[2-(1-benzyl-3-methyl-1H-imidazol-3-ium-4-yl)-1-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]ethyl]carbamoyl}-5-({[12-({4-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-3-sulfobenzene}sulfonamido)dodecyl]carbamoyl}amino)pentyl)carbamoyl]methyl}-2-imino-3-methyl-2,3-dihydro-1,3-thiazol-3-ium tritrifluoroacetate
• InChIKey: SEZVZMIKECAWEG-UHFFFAOYSA-O
• INCHI: 1S/C72H101N13O10S3.3C2HF3O2/c1-8-84(9-2)54-30-33-59-64(44-54)95-65-45-55(85(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)76-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(78-67(86)46-57-50-96-71(73)82(57)7)69(87)79-63(70(88)77-53-36-41-80(5)42-37-53)43-56-49-83(51-81(56)6)48-52-27-21-20-22-28-52;3*3-2(4,5)1(6)7/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,76H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,77,78,79,86,87,88,89,92,93,94);3*(H,6,7)/p+1
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCCC(C(=O)NC(CC5=C[N+](=CN5C)CC6=CC=CC=C6)C(=O)NC7CC[NH+](CC7)C)NC(=O)CC8=CSC(=N)[NH+]8C)S(=O)(=O)O.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
• PubChem CID: 73755182

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Histidine and derivatives Xanthenes N-acyl-alpha amino acids and derivatives Alpha amino acid amides Beta amino acids and derivatives Benzenesulfonamides Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Dialkylarylamines Piperidines Organosulfonamides N-acyl amines N-substituted imidazoles Alpha-halocarboxylic acids Aminosulfonyl compounds Thiazolines Secondary ketimines Quaternary ammonium salts Heteroaromatic compounds Organosulfonic acids Carboxylic acid salts Secondary carboxylic acid amides Ureas Trialkylamines Azacyclic compounds Oxacyclic compounds Carboxylic acids Carboximidamides Monocarboxylic acids and derivatives Carbonyl compounds Alkyl fluorides Hydrocarbon derivatives Organopnictogen compounds Organofluorides Organic oxides Organic cations
• Molecular Framework: Not available
• Substituents: Alpha-dipeptide - Histidine or derivatives - Xanthene - Dibenzopyran - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Beta amino acid or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Benzenesulfonate - Benzenesulfonamide - 1-benzopyran - Benzopyran - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-substituted imidazole - N-acyl-amine - Piperidine - Organosulfonic acid amide - Fatty amide - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Alpha-halocarboxylic acid or derivatives - Sulfonyl - Organosulfonic acid - Alpha-halocarboxylic acid - Organosulfonic acid or derivatives - Quaternary ammonium salt - Meta-thiazoline - Heteroaromatic compound - Azole - Imidazole - Secondary ketimine - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Amino acid or derivatives - Urea - Carboxamide group - Carboxylic acid salt - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboximidamide - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alkyl halide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Alkyl fluoride - Amine - Imine - Organic nitrogen compound - Organic oxygen compound - Organofluoride - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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 (1 Activities)

Discover Target: APLNR

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