KCC009 - Moligand™, ≥98% , CAS No.744198-19-4

CAS: 744198-19-4 Cat. No.: K647145 Formule: C₂₁H₂₂BrN₃O₅ Poids moléculaire: 476.32 PubChem CID: 644312

GRADE & PURITY Moligand™, ≥98%

Synonyms

KCC 009 | Benzyl (s)-1-((3-bromo-4,5-dihydroisoxazol-5-yl)methylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamate | DTXSID40349369 | MS-28833 | HY-123290 | AC1LD8ZC | Carbamic acid, [(1S)-2-[[(3-bromo-4,5-dihydro-5-isoxazolyl)methyl]amino]-1-[(4-hydrox

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

KCC 009 | Benzyl (s)-1-((3-bromo-4,5-dihydroisoxazol-5-yl)methylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamate | DTXSID40349369 | MS-28833 | HY-123290 | AC1LD8ZC | Carbamic acid, [(1S)-2-[[(3-bromo-4,5-dihydro-5-isoxazolyl)methyl]amino]-1-[(4-hydrox

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

KCC009, a transglutaminase 2 (TG2) inhibitor, induces p53-independent radiosensitization.

Conditions de stockage de stockage

Protected from light,Store at -20°C,Argon charged,Desiccated

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.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1C(ON=C1Br)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• InChIKey: MRULUIQNANUWTK-ZVAWYAOSSA-N
• INCHI: 1S/C21H22BrN3O5/c22-19-11-17(30-25-19)12-23-20(27)18(10-14-6-8-16(26)9-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-9,17-18,26H,10-13H2,(H,23,27)(H,24,28)/t17?,18-/m0/s1
• Isomères SMILES: C1C(ON=C1Br)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
• CAS alternatif: 744198-19-4
• PubChem CID: 644312
• Termes d'entrée MeSH: KCC 009;KCC-009;KCC009
• Poids moléculaire: 476.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid amides Amphetamines and derivatives Benzyloxycarbonyls 1-hydroxy-2-unsubstituted benzenoids Fatty amides Carbamate esters Isoxazolines Secondary carboxylic acid amides Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organobromides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Benzyloxycarbonyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Isoxazoline - Carbamic acid ester - Carboxamide group - Carbonic acid derivative - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 250 mg/mL (524.86 mM; Need ultrasonic)
• Poids moléculaire: 476.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 475.074 Da
• Monoisotopic Mass: 475.074 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 603.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1