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

CAS: 744198-19-4 Cat. No.: K647145 Formula: C₂₁H₂₂BrN₃O₅ Molecular Weight: 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

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

Storage

Protected from light,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

INHIBITOR

Purity

≥98%

Names and Identifiers

Canonical Smiles

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

Isomeric SMILES

C1C(ON=C1Br)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3

Alternate CAS

744198-19-4

PubChem CID

644312

MeSH Entry Terms

KCC 009;KCC-009;KCC009

Molecular Weight

476.32

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 Tyrosine 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: 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

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (524.86 mM; Need ultrasonic)
• Molecular Weight: 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