MM-102 TFA - ≥98%(HPLC) , CAS No.1883545-52-5

CAS: 1883545-52-5 Cat. No.: M286572 Formule: C₃₅H₄₉F₂N₇O₄.CF₃CO₂H Poids moléculaire: 783.83 PubChem CID: 71520620

GRADE & PURITY ≥98%(HPLC)

Synonyms

HMTase Inhibitor IX TFA | 1-[[(2S)-5-[(Aminoiminomethyl)amino]-2-[[2-ethyl-2-[(2-methyl-1-oxopropyl)amino]-1-oxobutyl]amino]-1-oxopentyl]amino]-N-[bis(4-fluorophenyl)methyl]-cyclopentanecarboxamide trifluoroacetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

HMTase Inhibitor IX TFA | 1-[[(2S)-5-[(Aminoiminomethyl)amino]-2-[[2-ethyl-2-[(2-methyl-1-oxopropyl)amino]-1-oxobutyl]amino]-1-oxopentyl]amino]-N-[bis(4-fluorophenyl)methyl]-cyclopentanecarboxamide trifluoroacetate

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Potent WDR5/MLL interaction inhibitor (IC50= 2.4 nM). Inhibits MLL1 methyltransferase activity and MLL-1-inducedHoxA9andMeis-1gene expression in leukemia cells expressing theMLL1-AF9fusion gene. Also inhibits cell growth and induces apoptosis in leukemia

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%(HPLC)

Noms et identifiants

• Pubchem Sid: 528765544
• Sourires canoniques: CCC(CC)(C(=O)NC(CCCN=C(N)N)C(=O)NC1(CCCC1)C(=O)NC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)C(C)C.C(=O)(C(F)(F)F)O
• IUPAC Name: N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide;2,2,2-trifluoroacetic acid
• InChIKey: ZRKTWBXVGMHWHM-YCBFMBTMSA-N
• INCHI: 1S/C35H49F2N7O4.C2HF3O2/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24;3-2(4,5)1(6)7/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40);(H,6,7)/t27-;/m0./s1
• Isomères SMILES: CCC(CC)(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(CCCC1)C(=O)NC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)C(C)C.C(=O)(C(F)(F)F)O
• PubChem CID: 71520620
• Poids moléculaire: 783.83

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Diphenylmethanes N-acyl-alpha amino acids and derivatives Alpha amino acid amides Fluorobenzenes Aryl fluorides N-acyl amines Alpha-halocarboxylic acids Secondary carboxylic acid amides Guanidines Carboxylic acids Carboximidamides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Alkyl fluorides Organic oxides Organofluorides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alpha-oligopeptide - Diphenylmethane - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - N-acyl-amine - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Guanidine - Secondary carboxylic acid amide - Carboxamide group - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Carboximidamide - Carboxylic acid - Organohalogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic 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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 66.98, Max Conc. mM: 100
• Poids moléculaire: 783.800 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 783.374 Da
• Monoisotopic Mass: 783.374 Da
• Topological Polar Surface Area: 218.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1170.000
• 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: 2

XLogP3