Phortress - ≥98% , CAS No.328087-38-3

CAS: 328087-38-3 Cat. No.: P274817 Molecular Weight: 459.42 PubChem CID: 9804228

GRADE & PURITY ≥98%

Synonyms

GS-1302 | (2S)-2,6-DIAMINO-N-(4-(5-FLUORO-1,3-BENZOTHIAZOL-2-YL)-2-METHYL-PHENYL)HEXANAMIDE HYDROCHLORIDE | 5F-DF-203-L-LYSINAMIDE DIHYDROCHLORIDE | Phortress | UNII-AXR52N9SMF | (2S)-2,6-Diamino-N-[4-(5-fluoro-2-benzothiazolyl)-2-methylphenyl]hexanamide

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

GS-1302 | (2S)-2, 6-DIAMINO-N-(4-(5-FLUORO-1, 3-BENZOTHIAZOL-2-YL)-2-METHYL-PHENYL)HEXANAMIDE HYDROCHLORIDE | 5F-DF-203-L-LYSINAMIDE DIHYDROCHLORIDE | Phortress | UNII-AXR52N9SMF | (2S)-2, 6-Diamino-N-[4-(5-fluoro-2-benzothiazolyl)-2-methylphenyl]hexanamide

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent antitumor agent (IC 50 values for MCF-7 and MDA468 cells are 40 nM and 158 nM, respectively). Active against breast, ovarian and renal carcinomas. Taken up into sensitive cells followed by aryl hydrocarbon receptor binding and translocation into th

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196307
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196307
• Canonical Smiles: CC1=C(C=CC(=C1)C2=NC3=C(S2)C=CC(=C3)F)NC(=O)C(CCCCN)N.Cl.Cl
• IUPAC Name: (2S)-2,6-diamino-N-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]hexanamide;dihydrochloride
• InChIKey: QZSMNTOCJVVFEU-CKUXDGONSA-N
• INCHI: 1S/C20H23FN4OS.2ClH/c1-12-10-13(20-25-17-11-14(21)6-8-18(17)27-20)5-7-16(12)24-19(26)15(23)4-2-3-9-22;;/h5-8,10-11,15H,2-4,9,22-23H2,1H3,(H,24,26);2*1H/t15-;;/m0../s1
• Isomeric SMILES: CC1=C(C=CC(=C1)C2=NC3=C(S2)C=CC(=C3)F)NC(=O)[C@H](CCCCN)N.Cl.Cl
• PubChem CID: 9804228
• Molecular Weight: 459.42

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 Alpha amino acid amides

• 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: Alpha amino acid amides
• Alternative Parents: Anilides Benzothiazoles N-arylamides Toluenes Aryl fluorides Fatty amides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Monoalkylamines Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - 1,3-benzothiazole - Anilide - N-arylamide - Toluene - Aryl fluoride - Aryl halide - Fatty amide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM and in DMSO to 100 mM
• Molecular Weight: 459.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 458.111 Da
• Monoisotopic Mass: 458.111 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 497.000
• 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: 3

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