KRA-533 - Moligand™, ≥98% , CAS No.10161-87-2

CAS: 10161-87-2 Cat. No.: K647101 Formula: C₁₃H₁₆BrNO₃ Molecular Weight: 314.18 PubChem CID: 270269

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL23148266 | MS-24599 | 4-(4-(2-Bromoacetamido)butyl)benzoic acid | DTXSID00296901 | AKOS040756416 | NSC112533 | NSC-112533 | HY-138188 | AT34790 | Benzoic acid, 4-[4-[(2-bromoacetyl)amino]butyl]- | 4-{4-[(bromoacetyl)amino]butyl}benzoic acid | 4-[4-

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL23148266 | MS-24599 | 4-(4-(2-Bromoacetamido)butyl)benzoic acid | DTXSID00296901 | AKOS040756416 | NSC112533 | NSC-112533 | HY-138188 | AT34790 | Benzoic acid, 4-[4-[(2-bromoacetyl)amino]butyl]- | 4-{4-[(bromoacetyl)amino]butyl}benzoic acid | 4-[4-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

KRA-533 is a potent KRAS agonist. KRA-533 binds to the GTP/GDP binding pocket in the KRAS protein to prevent GTP cleavage, resulting in the accumulation of constitutively active GTP-bound KRAS that triggers both apoptotic and autophagic cell death pathway

Storage

Store at -20°C,Argon charged,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

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CCCCNC(=O)CBr)C(=O)O
• IUPAC Name: 4-[4-[(2-bromoacetyl)amino]butyl]benzoic acid
• InChIKey: WZQJLTLURXNPQG-UHFFFAOYSA-N
• INCHI: 1S/C13H16BrNO3/c14-9-12(16)15-8-2-1-3-10-4-6-11(7-5-10)13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)
• Isomeric SMILES: C1=CC(=CC=C1CCCCNC(=O)CBr)C(=O)O
• Alternate CAS: 10161-87-2
• PubChem CID: 270269
• NSC Number: 112533
• Molecular Weight: 314.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Benzoic acids Benzoyl derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl bromide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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 : 250 mg/mL (795.72 mM; Need ultrasonic)
• Molecular Weight: 314.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 313.031 Da
• Monoisotopic Mass: 313.031 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 275.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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