WAY-655978 - 10mM in DMSO , CAS No.692869-98-0

CAS: 692869-98-0 Cat. No.: W425549 분자식: C₁₆H₁₂ClN₃OS 분자량: 329.80398 PubChem CID: 4800925

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

inhibitor of ROCK, ERK, GSK, and AGC protein kinases

Specifications

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

3.107

HBD 수

1

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

528768381

정식 스마일

C1=CC=C(C(=C1)CC(=O)NC2=NC(=CS2)C3=CC=NC=C3)Cl

IUPAC Name

2-(2-chlorophenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

InChIKey

MFGRJJFHPIQYGH-UHFFFAOYSA-N

INCHI

1S/C16H12ClN3OS/c17-13-4-2-1-3-12(13)9-15(21)20-16-19-14(10-22-16)11-5-7-18-8-6-11/h1-8,10H,9H2,(H,19,20,21)

이성체 SMILES

C1=CC=C(C(=C1)CC(=O)NC2=NC(=CS2)C3=CC=NC=C3)Cl

PubChem CID

4800925

분자량

329.80398

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: N-arylamides Chlorobenzenes 2,4-disubstituted thiazoles Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - N-arylamide - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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

• DMSO(mM) 최대 용해도: 10
• 분자량: 329.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.039 Da
• Monoisotopic Mass: 329.039 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 378.000
• 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