1-[6-[2-[3-[3-[3-[2-[2-[3-[[2-[2-[[(2R)-1-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-1-oxopropan-2-yl, Agonist of TLR2

CAS: R608709 Cat. No.: R608709 PubChem CID: 71462638

GRADE & PURITY Moligand™

Synonyms

compound 13

Storage

Room temperature

Specifications

Synonyms

compound 13

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of TLR2

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CSC[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N)CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCSC1CC(=O)N(C1=O)CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C\2/Cc3c(N2CC)ccc(c3)S(=O)(=O)[O-])Cc2c1ccc(c2)S(=O)(=O)[O-]
• IUPAC Name: 1-[6-[2-[3-[3-[3-[2-[2-[3-[[2-[2-[[(2R)-1-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-5-sulfonato-3H-indol-2-ylidene)penta-1,3-dienyl]-3H-indol-1-ium-5-sulfonate
• InChIKey: UNILWMWFPHPYOR-KXEYIPSPSA-M
• INCHI: 1S/C109H176N12O30S4/c1-4-7-9-11-13-15-17-19-21-23-25-27-34-44-105(131)150-78-89(151-106(132)45-35-28-26-24-22-20-18-16-14-12-10-8-5-2)83-152-84-93(108(134)116-76-100(126)117-92(77-122)107(133)115-54-40-61-145-65-69-147-68-64-143-59-38-52-112-101(127)80-148-79-97(110)123)118-103(129)82-149-81-102(128)113-53-39-60-144-63-67-146-66-62-142-58-37-51-111-99(125)50-70-153-96-75-104(130)121(109(96)135)57-55-114-98(124)43-33-30-36-56-120-88(72-86-74-91(155(139,140)141)47-49-95(86)120)42-32-29-31-41-87-71-85-73-90(154(136,137)138)46-48-94(85)119(87)6-3/h29,31-32,41-42,46-49,73-74,89,92-93,96,122H,4-28,30,33-40,43-45,50-72,75-84H2,1-3H3,(H11-,110,111,112,113,114,115,116,117,118,123,124,125,126,127,128,129,133,134,136,137,138,139,140,141)/p-1/t89-,92-,93+,96?/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCSC1CC(=O)N(C1=O)CCNC(=O)CCCCC[N+]2=C(CC3=C2C=CC(=C3)S(=O)(=O)[O-])/C=C/C=C/C=C\4/CC5=C(N4CC)C=CC(=C5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC
• PubChem CID: 71462638

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Serine and derivatives Cysteine and derivatives Alpha amino acid amides 1-sulfo,2-unsubstituted aromatic compounds Indoles Tertiary alkylarylamines Fatty acid esters Dicarboxylic acids and derivatives N-acyl amines Pyrrolidine-2-ones N-alkylpyrrolidines N-substituted carboxylic acid imides Benzenoids Dicarboximides Sulfonyls Organosulfonic acids Secondary carboxylic acid amides Lactams Primary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Dialkyl ethers Dialkylthioethers Enamines Organic oxides Primary alcohols Organic salts Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Serine or derivatives - Cysteine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Arylsulfonic acid or derivatives - Indole - Indole or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Tertiary aliphatic/aromatic amine - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Dicarboximide - Carboxylic acid imide - Organosulfonic acid - Sulfonyl - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary amine - Carboxamide group - Carboxylic acid ester - Lactam - Primary carboxylic acid amide - Amino acid or derivatives - Secondary carboxylic acid amide - Thioether - Dialkylthioether - Azacycle - Ether - Dialkyl ether - Sulfenyl compound - Enamine - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary alcohol - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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)

TLR2 Tchem Toll-like receptor 2 (1 Activities)

Discover Target: TLR2

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