L-888,607 - Moligand™ , Agonist of DP 2 receptor;Agonist of FP receptor, CAS No.860033-06-3, Agonist of DP 2 receptor;Agonist of FP receptor

CAS: 860033-06-3 Cat. No.: L611429 PubChem CID: 44403763

GRADE & PURITY Moligand™

Synonyms

MS-26090 | Q27078446 | 2-[(1S)-9-[(4-chlorophenyl)sulfanyl]-6-fluoro-1H,2H,3H-benzo[b]pyrrolizin-1-yl]acetic acid | GTPL1907 | 2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid | L 888607 | BDBM50174361 | 1H-P

Storage

Room temperature

Specifications

Synonyme

MS-26090 | Q27078446 | 2-[(1S)-9-[(4-chlorophenyl)sulfanyl]-6-fluoro-1H,2H,3H-benzo[b]pyrrolizin-1-yl]acetic acid | GTPL1907 | 2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid | L 888607 | BDBM50174361 | 1H-P

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Agonist of DP 2 receptor;Agonist of FP receptor

Namen und Kennungen

Kanonisches Lächeln

C1CN2C3=C(C=CC(=C3)F)C(=C2C1CC(=O)O)SC4=CC=C(C=C4)Cl

IUPAC Name

2-[(3S)-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

InChIKey

GSBAVONRPNJJOH-NSHDSACASA-N

INCHI

1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)/t11-/m0/s1

Isomere SMILES

C1CN2C3=C(C=CC(=C3)F)C(=C2[C@@H]1CC(=O)O)SC4=CC=C(C=C4)Cl

Alternative CAS-Nummer

860033-06-3

PubChem CID

44403763

MeSH-Eintrag

(9-((4-chlorophenyl)thio)-6-fluoro-2,3-dihydro-1H-pyrrolo(1,2-a)indol-1-yl)acetic acid;L 888,607;L 888607;L-888,607;L-888607;L888,607;L888607

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Indoles Thiophenol ethers Pyrrolizines Chlorobenzenes Aryl chlorides Substituted pyrroles Aryl fluorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - Indole - Indole or derivatives - Pyrrolizine - Thiophenol ether - Chlorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Substituted pyrrole - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Zugehörige Ziele (menschlich)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (2 Activities)

Discover Target: PTGDR2

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

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)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 375.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 375.05 Da
• Monoisotopic Mass: 375.05 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1