Taprostene - Moligand™, ≥95% , Agonist of IP receptor, CAS No.108945-35-3, Agonist of IP receptor

CAS: 108945-35-3 Cat. No.: T340466 Molecular Weight: 398.49 PubChem CID: 5311243

GRADE & PURITY Moligand™, ≥95%

Synonyms

HY-114671 | Taprostene | SCHEMBL364129 | AKOS040758543 | J-002212 | Q27088939 | Rheocyclan | Taprosteno | Taprosteno [Spanish] | DTXSID50872496 | Taprostene [INN] | 3-((Z)-((3aR,4R,5R,6aS)-4-((S,E)-3-Cyclohexyl-3-hydroxyprop-1-en-1-yl)-5-hydroxyhexahydro-

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Taprostene is a highly selective agonist to the IP|1|prostanoid receptor. It is a stable prostacyclin (PGI|2|) analog.

Specifications

Synonyms

HY-114671 | Taprostene | SCHEMBL364129 | AKOS040758543 | J-002212 | Q27088939 | Rheocyclan | Taprosteno | Taprosteno [Spanish] | DTXSID50872496 | Taprostene [INN] | 3-((Z)-((3aR, 4R, 5R, 6aS)-4-((S, E)-3-Cyclohexyl-3-hydroxyprop-1-en-1-yl)-5-hydroxyhexahydro-

Specifications & Purity

Moligand™, ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of IP receptor

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)C(C=CC2C(CC3C2CC(=CC4=CC(=CC=C4)C(=O)O)O3)O)O
• IUPAC Name: 3-[(Z)-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid
• InChIKey: ZLJOKYGJNOQXDP-OZUBPDBUSA-N
• INCHI: 1S/C24H30O5/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28)/b10-9+,18-12-/t19-,20-,21-,22-,23+/m1/s1
• Isomeric SMILES: C1CCC(CC1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C/C(=C/C4=CC(=CC=C4)C(=O)O)/O3)O)O
• PubChem CID: 5311243
• Molecular Weight: 398.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid - Benzoyl - Cyclic alcohol - Tetrahydrofuran - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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 (2 Activities)

Discover Target: PTGIR

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

Chemical and Physical Properties

• Solubility: Soluble in Water: 26 mg/mL
• Molecular Weight: 398.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• 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: 635.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1