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

CAS: 744198-19-4 Cat. No.: K647145 분자식: C₂₁H₂₂BrN₃O₅ 분자량: 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

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

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

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: C1C(ON=C1Br)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
• 대체 CAS: 744198-19-4
• PubChem CID: 644312
• MeSH 용어: KCC 009;KCC-009;KCC009
• 분자량: 476.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO : 250 mg/mL (524.86 mM; Need ultrasonic)
• 분자량: 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