WAY-324546 - 10mM in DMSO , CAS No.544416-00-4

CAS: 544416-00-4 Cat. No.: W424640 분자식: C₁₆H₁₄N₄OS 분자량: 310.37 PubChem CID: 3275769

등급 & 순도 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Inhibitor of Nek2/Hec1 Analogues

사양

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

2.658

HBD 수

1

회전 가능한 결합

3

이름과 식별자

정식 스마일

CC1=CC(=C(C=C1)C2=CSC(=N2)NC(=O)C3=NC=CN=C3)C

IUPAC Name

N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide

InChIKey

GANRESSEAJEWSH-UHFFFAOYSA-N

INCHI

1S/C16H14N4OS/c1-10-3-4-12(11(2)7-10)14-9-22-16(19-14)20-15(21)13-8-17-5-6-18-13/h3-9H,1-2H3,(H,19,20,21)

이성체 SMILES

CC1=CC(=C(C=C1)C2=CSC(=N2)NC(=O)C3=NC=CN=C3)C

PubChem CID

3275769

분자량

310.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrazines
        • Level5 Pyrazine carboxylic acids and derivatives
          • Level6 Pyrazinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazinecarboxamides
• Alternative Parents: m-Xylenes 2-heteroaryl carboxamides 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazinecarboxamide - 2-heteroaryl carboxamide - M-xylene - Xylene - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyrazinecarboxamides. These are compounds containing a pyrazine ring which bears a carboxamide.
• 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)

K562 (73714 Activities)

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

MDA-MB-468 (9477 Activities)

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HeLa (62764 Activities)

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작용 메커니즘

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 310.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 310.089 Da
• Monoisotopic Mass: 310.089 Da
• Topological Polar Surface Area: 96.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 394.000
• 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