WAY-603610 - ≥95% , CAS No.380450-97-5

CAS: 380450-97-5 Cat. No.: W418180 Formula: C₁₇H₁₉N₃OS Peso molecolare: 313.41726 PubChem CID: 4112235

GRADE & PURITY ≥95%

Synonyms

3,7,7-Trimethyl-4-(thiophen-3-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one | ZINC03229819

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

inhibitors of GSK3 kinases

Specifications

Sinonimi

3,7,7-Trimethyl-4-(thiophen-3-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one | ZINC03229819

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Proprietà del prodotto

ALogP

2.605

Conteggio HBD

2

Legame rotabile

1

Nomi e identificatori

Pubchem Sid

504762850

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762850

Sorrisi canonici

CC1=C2C(C3=C(CC(CC3=O)(C)C)NC2=NN1)C4=CSC=C4

IUPAC Name

3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

InChIKey

BHLCWTAXFPUMBK-UHFFFAOYSA-N

INCHI

1S/C17H19N3OS/c1-9-13-14(10-4-5-22-8-10)15-11(18-16(13)20-19-9)6-17(2,3)7-12(15)21/h4-5,8,14H,6-7H2,1-3H3,(H2,18,19,20)

Isomeri SMILES

CC1=C2C(C3=C(CC(CC3=O)(C)C)NC2=NN1)C4=CSC=C4

PubChem CID

4112235

Peso molecolare

313.41726

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Imidolactams Thiophenes Pyrazolines Heteroaromatic compounds Amidrazones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Amidines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclohexenone - Imidolactam - Pyrazoline - Thiophene - Heteroaromatic compound - Carboxylic acid amidrazone - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amidine - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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

Obiettivi associati (umani)

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

Explore this target

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

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 313.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 313.125 Da
• Monoisotopic Mass: 313.125 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 530.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1