(R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-3-methyl-but-3-enylcarbamoyl}-2-methyl-propylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-butyric acid , Endothelin receptor ET-A antagonist, CAS No.52943236, Endothelin receptor ET-A antagonist

CAS: 52943236 Cat. No.: R671215 Molecular Weight: 610.7

Synonyms

CHEMBL1269102 | 2-((3R,6S,9R,12S,17aS)-9-((1H-indol-3-yl)methyl)-6-isobutyl-3-isopropyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-12-yl)acetic acid | BDBM50329850 | SCHEMBL11916897 | [(1S,4R,5R)-8-(1H-Indol-3-

Storage

Room temperature

Specifications

Synonyms

CHEMBL1269102 | 2-((3R, 6S, 9R, 12S, 17aS)-9-((1H-indol-3-yl)methyl)-6-isobutyl-3-isopropyl-1, 4, 7, 10, 13-pentaoxohexadecahydro-1H-pyrrolo[1, 2-a][1, 4, 7, 10, 13]pentaazacyclopentadecin-12-yl)acetic acid | BDBM50329850 | SCHEMBL11916897 | [(1S, 4R, 5R)-8-(1H-Indol-3-

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Endothelin receptor ET-A antagonist

Product Properties

• ALogP: 2.2

Names and Identifiers

• Canonical Smiles: CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
• IUPAC Name: 2-[(3S,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
• InChIKey: VYCMAAOURFJIHD-AOYLRGCGSA-N
• INCHI: 1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,
• Isomeric SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
• Molecular Weight: 610.7
• Reaxy-Rn: 24732267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24732267&ln=

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: Cyclic peptides Macrolactams 3-alkylindoles Alpha amino acids and derivatives Substituted pyrroles Benzenoids Tertiary carboxylic acid amides Pyrrolidines Heteroaromatic compounds Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Lactam - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action