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CRX-555 , CAS No.C609607, Agonist of TLR4
Basic Description
Synonyms
CRX555;N-[(3R)-3-(Octanoyloxy)myristoyl]-O-[2-[[(3R)-3-(octanoyloxy)myristoyl]amino]-3-O-[(3R)-3-(octanoyloxy)myristoyl]-4-O-phosphono-2-deoxy-beta-D-glucopyranosyl]-L-serine
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of TLR4
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes
Aminosaccharides - Amino sugars
Direct Parent
Acylaminosugars
Alternative Parents
Saccharolipids Hexose phosphates Pentacarboxylic acids and derivatives Fatty acyl glycosides of mono- and disaccharides N-acyl-alpha-hexosamines N-acyl-L-alpha-amino acids O-glycosyl compounds Monosaccharide phosphates Fatty acid esters Monoalkyl phosphates Oxanes N-acyl amines Secondary carboxylic acid amides Carboxylic acid esters Acetals Oxacyclic compounds Carboxylic acids Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Primary alcohols Organonitrogen compounds Organic oxides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Acylaminosugar - Saccharolipid - Hexose phosphate - Pentacarboxylic acid or derivatives - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - N-acyl-alpha-hexosamine - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Alpha-amino acid or derivatives - Monosaccharide phosphate - Fatty acid ester - Monoalkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Oxane - Fatty amide - Alkyl phosphate - N-acyl-amine - Monosaccharide - Fatty acyl - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Acetal - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Primary alcohol - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl 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.
Associated Targets(Human)
Names and Identifiers
IUPAC Name
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-octanoyloxytetradecanoyl]amino]-4-[(3R)-3-octanoyloxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(3R)-3-octanoyloxytetradecanoyl]amino]propanoic acid
INCHI
InChI=1S/C75H139N2O19P/c1-7-13-19-25-28-31-34-40-43-49-60(91-67(81)52-46-37-22-16-10-4)55-65(79)76-63(74(85)86)59-90-75-71(77-66(80)56-61(92-68(82)53-47-38-23-17-11-5)50-44-41-35-32-29-26-20-14-8-2)73(72(64(58-78)94-75)96-97(87,88)89)95-70(84)57-62(93-69(83)54-48-39-24-18-12-6)51-45-42-36-33-30-27-21-15-9-3/h60-64,71-73,75,78H,7-59H2,1-6H3,(H,76,79)(H,77,80)(H,85,86)(H2,87,88,89)/t60-,61-,62-,63+,64-,71-,72-,73-,75-/m1/s1
InChIKey
WNFNQTGQGFHQLU-NRBIUWCVSA-N
Smiles
CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@@H](C(=O)O)NC(=O)C[C@H](OC(=O)CCCCCCC)CCCCCCCCCCC)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@H](OC(=O)CCCCCCC)CCCCCCCCCCC)OP(=O)(O)O)CO)OC(=O)CCCCCCC
Isomeric SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCC
PubChem CID
87596969
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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