WAY-320461 - ≥98% , CAS No.491839-65-7

CAS: 491839-65-7 Cat. No.: W418508 분자식: C₁₅H₁₀BrN₃O₂S 분자량: 376.2278 PubChem CID: 1203917

GRADE & PURITY ≥98%

Synonyms

1-(4-bromophenyl)-2-[[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]-ethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

FAK inhibitors

Specifications

동의어

1-(4-bromophenyl)-2-[[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]-ethanone

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

3.066

회전 가능한 결합

5

이름과 식별자

Pubchem Sid

488191745

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191745

정식 스마일

C1=CC(=CC=C1C(=O)CSC2=NN=C(O2)C3=CC=NC=C3)Br

IUPAC Name

1-(4-bromophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

InChIKey

RZRDLDDOZNGXJT-UHFFFAOYSA-N

INCHI

1S/C15H10BrN3O2S/c16-12-3-1-10(2-4-12)13(20)9-22-15-19-18-14(21-15)11-5-7-17-8-6-11/h1-8H,9H2

이성체 SMILES

C1=CC(=CC=C1C(=O)CSC2=NN=C(O2)C3=CC=NC=C3)Br

PubChem CID

1203917

분자량

376.2278

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Bromobenzenes Pyridines and derivatives Aryl bromides 1,3,4-oxadiazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl thioether - Benzoyl - Aryl alkyl ketone - Bromobenzene - Alkylarylthioether - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

관련 대상(인간)

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 376.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 374.968 Da
• Monoisotopic Mass: 374.968 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 374.000
• 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: 1