VL285 - ≥98% , CAS No.1448188-57-5

CAS: 1448188-57-5 Cat. No.: V412173 분자식: C₂₉H₃₂N₄O₄S 분자량: 532.65 PubChem CID: 71667162

GRADE & PURITY ≥98%

Synonyms

2-​Pyrrolidinecarboxami​de,1-​[(2S)​-​2-​(1,​3-​dihydro-​1-​oxo-​2H-​isoindol-​2-​yl)​-​3-​methyl-​1-​oxobutyl]​-​4-​hydroxy-​N-​[[4-​(4-​methyl-​5-​thiazolyl)​phenyl]​methyl]​-​,(2S,​4R)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

VL285 is a potent VHL ligand that degrades HaloTag7 fusion proteins. Cotreatment with excess VL285, the core VHL ligand from which HaloPROTAC3 is derived, is able to significantly reduce HaloPROTAC3 mediated activity to 50% degradation.

Targets

VHL

Specifications

동의어

2-​Pyrrolidinecarboxami​de,1-​[(2S)​-​2-​(1,​3-​dihydro-​1-​oxo-​2H-​isoindol-​2-​yl)​-​3-​methyl-​1-​oxobutyl]​-​4-​hydroxy-​N-​[[4-​(4-​methyl-​5-​thiazolyl)​phenyl]​methyl]​-​,(2S,​4R)​-

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

VL285 is a potent VHL ligand that degrades HaloTag7 fusion proteins. Cotreatment with excess VL285, the core VHL ligand from which HaloPROTAC3 is derived, is able to significantly reduce HaloPROTAC3 mediated activity to 50% degradation.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

2.287

HBD 수

2

회전 가능한 결합

7

이름과 식별자

Pubchem Sid

504772193

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772193

정식 스마일

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)C)N4CC5=CC=CC=C5C4=O)O

IUPAC Name

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

InChIKey

HEDFFPYRFJKXQP-VJTSUQJLSA-N

INCHI

1S/C29H32N4O4S/c1-17(2)25(33-14-21-6-4-5-7-23(21)28(33)36)29(37)32-15-22(34)12-24(32)27(35)30-13-19-8-10-20(11-9-19)26-18(3)31-16-38-26/h4-11,16-17,22,24-25,34H,12-15H2,1-3H3,(H,30,35)/t22-,24+,25+/m1/s1

이성체 SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O

PubChem CID

71667162

분자량

532.65

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 Valine 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: Valine and derivatives
• Alternative Parents: Proline and derivatives Alpha amino acid amides Isoindolones Isoindoles Pyrrolidinecarboxamides N-acylpyrrolidines 4,5-disubstituted thiazoles Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Lactams Azacyclic compounds Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - 4,5-disubstituted 1,3-thiazole - Benzenoid - Monocyclic benzene moiety - Thiazole - Azole - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrolidine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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: Solubility (25°C) In vitro DMSO: 100 mg/mL (187.74 mM); Ethanol: 50 mg/mL (93.87 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 187.740542570168
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 532.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 532.214 Da
• Monoisotopic Mass: 532.214 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 879.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

자주 묻는 질문

What documentation is provided?

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