esuberaprost - Moligand™ , Prostanoid IP receptor agonist, CAS No.94132-88-4, Prostanoid IP receptor agonist

CAS: 94132-88-4 Cat. No.: E610194 Molecular Weight: 398.5 PubChem CID: 10501053

GRADE & PURITY Moligand™

Synonyms

ESUBERAPROST [INN] | D10628 | Esuberaprost | GTPL8314 | Esuberaprost (USAN/INN) | 1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-((1E,3S,4S)-3-hydroxy-4-methyl-1-octen-6-ynyl)-, (1R,2R,3aS,8bS)- | SCHEMBL13174399 | UNII-1JSN1

Storage

Room temperature

Specifications

Synonyms

ESUBERAPROST [INN] | D10628 | Esuberaprost | GTPL8314 | Esuberaprost (USAN/INN) | 1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2, 3, 3a, 8b-tetrahydro-2-hydroxy-1-((1E, 3S, 4S)-3-hydroxy-4-methyl-1-octen-6-ynyl)-, (1R, 2R, 3aS, 8bS)- | SCHEMBL13174399 | UNII-1JSN1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Prostanoid IP receptor agonist

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: CC#CC[C@@H]([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1c1cccc(c1O2)CCCC(=O)O)O)C
• IUPAC Name: 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
• InChIKey: CTPOHARTNNSRSR-NOQAJONNSA-N
• INCHI: 1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15-,17-,19+,20+,21-,23-/m0/s1
• Isomeric SMILES: CC#CC[C@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=CC=CC(=C3O2)CCCC(=O)O)O)O
• PubChem CID: 10501053
• Molecular Weight: 398.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Coumarans Alkyl aryl ethers Benzenoids Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Fatty alcohol - Alkyl aryl ether - Benzenoid - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• 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)

PTGIR Tclin Prostacyclin receptor (1 Activities)

Discover Target: PTGIR

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