LG 101506 - ≥98%(HPLC) , CAS No.331248-11-4

CAS: 331248-11-4 Cat. No.: L288411 Summenformel: C₂₅H₃₄F₂O₃ Molekulargewicht: 420.53

QUALITÄT & REINHEIT ≥98%(HPLC)

Synonyms

LG 1506 | (2E,4E,6Z)-7-[2-(2,2-Difluoroethoxy)-3,5-bis(1,1-dimethylethyl)phenyl]-3-methyl-2,4,6-octatrienoic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Spezifikationen

Synonyme

LG 1506 | (2E,4E,6Z)-7-[2-(2,2-Difluoroethoxy)-3,5-bis(1,1-dimethylethyl)phenyl]-3-methyl-2,4,6-octatrienoic acid

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Selective RXR modulator (Kivalues are 3, 9 and 11 nM for RXRα, RXRβand RXRγrespectively). Displays poor binding affinity for RAR isoforms (Kivalues are 2746, 3516 and >10,000 nM for RARα, RARβand RARγrespectively). Binding to RXR results in selective acti

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

MODULATOR

Reinheit

≥98%(HPLC)

Namen und Kennungen

Kanonisches Lächeln

CC(=CC(=O)O)C=CC=C(C)C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)OCC(F)F

IUPAC Name

(2E,4E,6Z)-7-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-3-methylocta-2,4,6-trienoic acid

InChIKey

BHIBZAZKKARFIM-XRYBSMBUSA-N

INCHI

1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)/b10-9+,16-12+,17-11-

Isomere SMILES

C/C(=C\C(=O)O)/C=C/C=C(/C)\C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)OCC(F)F

Molekulargewicht

420.53

Reaxy-Rn

47497214

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47497214&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Phenylpropenes Phenylpropanes Medium-chain fatty acids Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Halogenated fatty acids Methyl-branched fatty acids Unsaturated fatty acids Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sesquiterpenoid - Phenylpropane - Phenylpropene - Phenoxy compound - Phenol ether - Styrene - Medium-chain fatty acid - Alkyl aryl ether - Branched fatty acid - Halogenated fatty acid - Methyl-branched fatty acid - Fatty acyl - Benzenoid - Unsaturated fatty acid - Fatty acid - Monocyclic benzene moiety - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alkyl fluoride - Organooxygen compound - Alkyl halide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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)

RXRG Tclin Retinoic acid receptor RXR-gamma (2 Activities)

Discover Target: RXRG

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

RXRB Tclin Retinoic acid receptor RXR-beta (2 Activities)

Discover Target: RXRB

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

RXRA Tclin Retinoic acid receptor RXR-alpha (6 Activities)

Discover Target: RXRA

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

RARA Tclin Retinoic acid receptor alpha (1 Activities)

Discover Target: RARA

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Discover Target: RARA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RARG Tclin Retinoic acid receptor gamma (1154 Activities)

Discover Target: RARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRG Tclin Retinoid X receptor gamma (646 Activities)

Discover Target: RXRG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RARB Tclin Retinoic acid receptor beta (1232 Activities)

Discover Target: RARB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRB Tclin Retinoid X receptor beta (726 Activities)

Discover Target: RXRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U2OS (164939 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin RXR alpha/PPAR gamma (112 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 42.05, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 21.03, Max Conc. mM: 50
• Molekulargewicht: 420.500 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 420.248 Da
• Monoisotopic Mass: 420.248 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1