WAY-620929 - ≥98% , CAS No.146381-57-9

CAS: 146381-57-9 Cat. No.: W417696 Summenformel: C₁₅H₁₉N₃O₂S Molekulargewicht: 305.4 PubChem CID: 724507

GRADE & PURITY ≥98%

Synonyms

2-mercapto-3-(3-morpholin-4-ylpropyl)quinazolin-4(3H)-one | 2,3-Dihydro-3-[3-(4-morpholinyl)propyl]-2-thioxo-4(1H)-quinazolinone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

inhibitor of NADPH-oxidase; Myeloperoxidase (MPO) inhibitor; altering the lifespan of a eukaryotic organism;

Specifications

Synonyme

2-mercapto-3-(3-morpholin-4-ylpropyl)quinazolin-4(3H)-one | 2,3-Dihydro-3-[3-(4-morpholinyl)propyl]-2-thioxo-4(1H)-quinazolinone

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

2.03

HBD-Zahl

1

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

528768227

Kanonisches Lächeln

C1COCCN1CCCN2C(=O)C3=CC=CC=C3NC2=S

IUPAC Name

3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

InChIKey

WGDJVNHECFFQHH-UHFFFAOYSA-N

INCHI

1S/C15H19N3O2S/c19-14-12-4-1-2-5-13(12)16-15(21)18(14)7-3-6-17-8-10-20-11-9-17/h1-2,4-5H,3,6-11H2,(H,16,21)

Isomere SMILES

C1COCCN1CCCN2C(=O)C3=CC=CC=C3NC2=S

PubChem CID

724507

Molekulargewicht

305.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Benzenoids Morpholines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Trialkylamines Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Thiourea - Tertiary aliphatic amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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

Zugehörige Ziele (menschlich)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Zugehörige Ziele (nicht menschlich)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 305.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 305.12 Da
• Monoisotopic Mass: 305.12 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 398.000
• 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