BIX-01338 hydrate - ≥98% , CAS No.1228184-65-3

CAS: 1228184-65-3 Cat. No.: B651566 분자식: C₃₂H₂₆F₃N₃O₇ 분자량: 603.541802 PubChem CID: 71311908

GRADE & PURITY ≥98%

Storage

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

Shipped In

Ice chest + Ice pads

개요

BIX-01338 hydrate is a histone lysine methyltransferase inhibitor.

Form:Solid

IC50& Target:Histone lysine methyltransferase

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

BIX-01338 hydrate is a histone lysine methyltransferase inhibitor.

보관 조건

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

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F.O
• IUPAC Name: 1-[2-[4-(4-methoxybenzoyl)oxyphenyl]ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;hydrate
• InChIKey: LLTPCGBKXOESTJ-UHFFFAOYSA-N
• INCHI: 1S/C32H24F3N3O6.H2O/c1-43-24-13-6-21(7-14-24)30(42)44-25-11-2-19(3-12-25)16-17-38-27-15-8-22(29(40)41)18-26(27)36-31(38)37-28(39)20-4-9-23(10-5-20)32(33,34)35;/h2-15,18H,16-17H2,1H3,(H,40,41)(H,36,37,39);1H2
• 이성체 SMILES: COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F.O
• PubChem CID: 71311908
• 분자량: 603.541802

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: P-methoxybenzoic acids and derivatives Trifluoromethylbenzenes Phenol esters Benzoic acid esters Benzimidazoles Benzamides Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Depside backbone - P-methoxybenzoic acid or derivatives - Trifluoromethylbenzene - Benzoate ester - Phenol ester - Benzamide - Benzimidazole - Benzoic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Alkyl halide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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 : 200 mg/mL (321.77 mM; Need ultrasonic)
• 분자량: 621.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 621.172 Da
• Monoisotopic Mass: 621.172 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 990.000
• 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: 2

XLogP3