WAY-642938 - ≥95% , CAS No.851274-39-0

CAS: 851274-39-0 Cat. No.: W417864 분자식: C₂₆H₂₅N₅O₂S 분자량: 471.57 PubChem CID: 2466937

GRADE & PURITY ≥95%

Synonyms

1-(3,4-dihydro-1(2H)-quinolinyl)-2-[[4-(2-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-Ethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

modulator of insect olfactory receptors; altering the lifespan of a eukaryotic organism;

Specifications

동의어

1-(3,4-dihydro-1(2H)-quinolinyl)-2-[[4-(2-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-Ethanone

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥95%

제품 특성

ALogP

4.54

회전 가능한 결합

7

이름과 식별자

Pubchem Sid

488192128

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192128

정식 스마일

CCOC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCCC4=CC=CC=C43)C5=CN=CC=C5

IUPAC Name

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

InChIKey

GYDHJGWWPLSCAD-UHFFFAOYSA-N

INCHI

1S/C26H25N5O2S/c1-2-33-23-14-6-5-13-22(23)31-25(20-10-7-15-27-17-20)28-29-26(31)34-18-24(32)30-16-8-11-19-9-3-4-12-21(19)30/h3-7,9-10,12-15,17H,2,8,11,16,18H2,1H3

이성체 SMILES

CCOC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCCC4=CC=CC=C43)C5=CN=CC=C5

PubChem CID

2466937

분자량

471.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Phenyl-1,2,4-triazoles Hydroquinolines Phenoxy compounds Phenol ethers Alkylarylthioethers Alkyl aryl ethers 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: Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Tetrahydroquinoline - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Tertiary carboxylic acid amide - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxamide group - Thioether - Ether - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

HEK293 (82097 Activities)

Explore this target

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

관련 대상(비인간)

Plasmodium falciparum (966862 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: 471.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 471.173 Da
• Monoisotopic Mass: 471.173 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 669.000
• 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