BQ788 - Moligand™,≥98% , Antagonist of ET B receptor, CAS No.173326-37-9, Antagonist of ET B receptor

CAS: 173326-37-9 Cat. No.: B608201 Molecular Weight: 641.80

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid. | BQ-788 | 6MB0YNA8DJ | Q27265151 | SCHEMBL14951910 | UNII-6MB0YNA8DJ | HY-15894A | MFCD

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BQ-788 is a selective and potent ETB receptor antagonist with potential hypertensive activity.BQ-788 inhibits ET-1 binding to ETB receptors and inhibits exogenous ET-1-induced elevation of coronary artery perfusion pressure.

Specifications

Synonyms

(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R, 6S)-2, 6-dimethylpiperidine-1-carbonyl]amino]-4, 4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid. | BQ-788 | 6MB0YNA8DJ | Q27265151 | SCHEMBL14951910 | UNII-6MB0YNA8DJ | HY-15894A | MFCD

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of ET B receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCC(C(=O)O)NC(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid
• InChIKey: LPAHKJMGDSJDRG-DJYQTOCQSA-N
• INCHI: 1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1
• Isomeric SMILES: CCCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C
• Alternate CAS: 173326-37-9；156161-89-6
• MeSH Entry Terms: BQ 788;BQ-788;BQ788;N-2,6-dimethylpiperidinocarbonyl-gamma-MeLeu-Trp(COOMe)-Nle-ONa;N-cis-2,6-dimethylpiperidinocarbonyl-gamma-methylleucyl-tryptophyl(COOMe)-norleucine;sodium 2-((2-(((2,6-dimethyl-1-piperidinyl)carbonyl)amino)-4,4-dimethylpentanoyl)(1-(m
• Molecular Weight: 641.80

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Leucine and derivatives N-acyl-alpha amino acids N-carbamoyl-alpha amino acids and derivatives Indolecarboxylic acids Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles Piperidinecarboxamides Pyrrole carboxylic acids and derivatives Medium-chain fatty acids Amino fatty acids Heterocyclic fatty acids Branched fatty acids N-acyl amines Substituted pyrroles Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Ureas Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Leucine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - Indolecarboxylic acid - Indolecarboxylic acid derivative - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - 1-piperidinecarboxamide - Piperidinecarboxamide - Medium-chain fatty acid - Pyrrole-1-carboxylic acid or derivatives - Amino fatty acid - Heterocyclic fatty acid - Branched fatty acid - Fatty amide - Piperidine - Benzenoid - Fatty acyl - N-acyl-amine - Substituted pyrrole - Fatty acid - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Urea - Carbonic acid derivative - Carboxamide group - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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)

EDNRB Tclin Endothelin receptor type B (1 Activities)

Discover Target: EDNRB

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light and moisture sensitive
• Molecular Weight: 641.800 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 641.379 Da
• Monoisotopic Mass: 641.379 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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