FTI 276 TFA - Moligand™,≥98% , CAS No.1217471-51-6

CAS: 1217471-51-6 Cat. No.: F647326 Molecular Weight: 547.61

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

FTI-276 is a protein farnesyl transferase (PFT) inhibitor with IC 50 s of 0.9 nM and 0.5 nM for Plasmodium falciparum and human, respectively

Specifications

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

FTI-276 is a protein farnesyl transferase (PFT) inhibitor with IC 50 s of 0.9 nM and 0.5 nM for Plasmodium falciparum and human, respectively.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2.C(=O)(C(F)(F)F)O
• IUPAC Name: (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
• InChIKey: IAVHISGQCODLHL-WSCVZUBPSA-N
• INCHI: 1S/C21H27N3O3S2.C2HF3O2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27);(H,6,7)/t15-,19+;/m1./s1
• Isomeric SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2.C(=O)(C(F)(F)F)O
• Alternate CAS: 170006-72-1
• Molecular Weight: 547.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Methionine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Methionine and derivatives
• Alternative Parents: N-acyl-alpha amino acids Hippuric acids Biphenyls and derivatives Aminobenzamides Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Thia fatty acids Secondary alkylarylamines Secondary carboxylic acid amides Amino acids Sulfenyl compounds Alkylthiols Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Methionine or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Biphenyl - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Secondary aliphatic/aromatic amine - Thia fatty acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Sulfenyl compound - Carboxylic acid - Alkylthiol - Dialkylthioether - Monocarboxylic acid or derivatives - Thioether - Secondary amine - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (182.61 mM; Need ultrasonic)
• Sensitivity: Moisture sensitive
• Molecular Weight: 547.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 547.142 Da
• Monoisotopic Mass: 547.142 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 601.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

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