WAY-355344 - 10mM in DMSO , CAS No.485334-20-1

CAS: 485334-20-1 Cat. No.: W424205 분자식: C₂₁H₂₂N₄OS 분자량: 378.5 PubChem CID: 1130296

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

11b-hydroxysteroid dehydrogenase type 1 inhibitor

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: 4.13
• 회전 가능한 결합: 5

이름과 식별자

• Pubchem Sid: 528768054
• 정식 스마일: CCN1C(=NN=C1SCC(=O)N2CCCC3=CC=CC=C32)C4=CC=CC=C4
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• InChIKey: AHXYHSZRKIFPJS-UHFFFAOYSA-N
• INCHI: 1S/C21H22N4OS/c1-2-24-20(17-10-4-3-5-11-17)22-23-21(24)27-15-19(26)25-14-8-12-16-9-6-7-13-18(16)25/h3-7,9-11,13H,2,8,12,14-15H2,1H3
• 이성체 SMILES: CCN1C(=NN=C1SCC(=O)N2CCCC3=CC=CC=C32)C4=CC=CC=C4
• PubChem CID: 1130296
• 분자량: 378.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Hydroquinolines Alkylarylthioethers Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Tetrahydroquinoline - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Sulfenyl compound - Thioether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 378.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 378.151 Da
• Monoisotopic Mass: 378.151 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• 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