NFAT Inhibitor , CAS No.249537-73-3

CAS: 249537-73-3 Cat. No.: N287938 Peso molecular: 1683.94 PubChem CID: 16135717

Synonyms

VIVIT peptide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

VIVIT peptide

Mecanismos bioquímicos y fisiológicos

Selective inhibitor of calcineurin-mediated dephosphorylation of nuclear factor of activated T cells (NFAT). Does not disrupt other calcineurin-dependent pathways. Inhibits NFAT activation and NFAT-dependent expression of endogenous cytokine genes in T ce

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

• Sonrisas canónicas: CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)CNC(=O)C(C)NC(=O)C(CCSC)N
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• InChIKey: QPMHUXBSHGAVGD-MCDIZDEASA-N
• INCHI: 1S/C75H118N20O22S/c1-12-39(7)59(90-70(111)57(37(3)4)88-68(109)52-19-16-27-95(52)74(115)49(30-44-32-78-36-82-44)87-67(108)51-18-15-26-94(51)53(97)33-79-62(103)41(9)83-63(104)45(76)24-28-118-11)72(113)89-58(38(5)6)71(112)91-60(40(8)13-2)73(114)92-61(42(10)96)69(110)80-34-54(98)93-25-14-17-50(93)66(107)86-48(29-43-31-77-35-81-43)65(106)84-46(20-22-55(99)100)64(105)85-47(75(116)117)21-23-56(101)102/h31-32,35-42,45-52,57-61,96H,12-30,33-34,76H2,1-11H3,(H,77,81)(H,78,82)(H,79,103)(H,80,110)(H,83,104)(H,84,106)(H,85,105)(H,86,107)(H,87,108)(H,88,109)(H,89,113)(H,90,111)(H,91,112)(H,92,114)(H,99,100)(H,101,102)(H,116,117)/t39-,40-,41-,42+,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-/m0/s1
• Isómeros SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)N
• PubChem CID: 16135717
• Peso molecular: 1683.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Clase Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Clase: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Histidine and derivatives Glutamic acid and derivatives Isoleucine and derivatives Methionine and derivatives Valine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Alanine and derivatives Tricarboxylic acids and derivatives Imidazolyl carboxylic acids and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Secondary carboxylic acid amides Amino acids Sulfenyl compounds Dialkylthioethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Histidine or derivatives - Glutamic acid or derivatives - Isoleucine or derivatives - Methionine or derivatives - Valine or derivatives - Proline or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Imidazolyl carboxylic acid derivative - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Fatty amide - N-acyl-amine - Fatty acyl - Imidazole - Tertiary carboxylic acid amide - Azole - Pyrrolidine - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Secondary alcohol - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Thioether - Sulfenyl compound - Organoheterocyclic compound - Dialkylthioether - Organic oxide - Alcohol - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Organosulfur compound - Primary amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble to 2 (mg/mL) in water
• Peso molecular: 1683.900 g/mol
• XLogP3: -3.600
• Hydrogen Bond Donor Count: 19
• Hydrogen Bond Acceptor Count: 26
• Rotatable Bond Count: 48
• Exact Mass: 1682.85 Da
• Monoisotopic Mass: 1682.85 Da
• Topological Polar Surface Area: 651.000 Ų
• Heavy Atom Count: 118
• Formal Charge: 0
• Complexity: 3550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 17
• 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