beraprost - Moligand™ , Agonist of EP 3 receptor;Agonist of EP 4 receptor;Agonist of IP receptor, CAS No.88430-50-6, Agonist of EP 3 receptor;Agonist of EP 4 receptor;Agonist of IP receptor

CAS: 88430-50-6 Cat. No.: B608001

GRADE & PURITY Moligand™

Synonyms

MDL 201229 | MDL-201229 | ML 1229 | ML-1229

Storage

Room temperature

Specifications

Synonyms

MDL 201229 | MDL-201229 | ML 1229 | ML-1229

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of EP 3 receptor;Agonist of EP 4 receptor;Agonist of IP receptor

Names and Identifiers

• Canonical Smiles: CC#CCC(C)C(C=CC1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O
• IUPAC Name: 4-[2-hydroxy-1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
• InChIKey: CTPOHARTNNSRSR-OUKQBFOZSA-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+
• Isomeric SMILES: CC#CCC(C)C(/C=C/C1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O
• MeSH Entry Terms: 4-(1,2,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyloct-6-yne-1-enyl)-5-cyclopenta(b)benzofuranyl)butyrate;beraprost;beraprost sodium;TRK 100;TRK-100
• Reaxy-Rn: 25294454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25294454&ln=

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)

PTGER4 Tclin Prostaglandin E2 receptor EP4 subtype (1 Activities)

Discover Target: PTGER4

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

PTGIR Tclin Prostacyclin receptor (3 Activities)

Discover Target: PTGIR

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

PTGER3 Tclin Prostaglandin E2 receptor EP3 subtype (1 Activities)

Discover Target: PTGER3

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

Chemical and Physical Properties

• Molecular Weight: 398.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 398.209 Da
• Monoisotopic Mass: 398.209 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 659.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1