I-BOP - Moligand™ , Agonist of EP 3 receptor;Agonist of FP receptor;Agonist of TP receptor, CAS No.I610907, Agonist of EP 3 receptor;Agonist of FP receptor;Agonist of TP receptor

CAS: I610907 Cat. No.: I610907 PubChem CID: 5311175

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of EP 3 receptor;Agonist of FP receptor;Agonist of TP receptor

Names and Identifiers

• Canonical Smiles: OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1/C=C/[C@H](COc1ccc(cc1)I)O)O2
• IUPAC Name: (Z)-7-[(1S,4R,5R,6R)-5-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
• InChIKey: UYFMSCHBODMWON-HBHIRWTLSA-N
• INCHI: 1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
• Isomeric SMILES: C1C[C@@H]2[C@@H]([C@H]([C@H]1O2)C/C=C\CCCC(=O)O)/C=C/[C@H](COC3=CC=C(C=C3)I)O
• PubChem CID: 5311175

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Halogenated fatty acids Heterocyclic fatty acids Iodobenzenes Hydroxy fatty acids Unsaturated fatty acids Aryl iodides Tetrahydrofurans Secondary alcohols Oxacyclic compounds Carboxylic acids Dialkyl ethers Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Long-chain fatty acid - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Unsaturated fatty acid - Tetrahydrofuran - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organoiodide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 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)

PTGFR Tclin Prostaglandin F2-alpha receptor (1 Activities)

Discover Target: PTGFR

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)

TBXA2R Tclin Thromboxane A2 receptor (2 Activities)

Discover Target: TBXA2R

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 512.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 512.106 Da
• Monoisotopic Mass: 512.106 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 570.000
• 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