YKL 06-061 - ≥99% , CAS No.2172617-15-9

CAS: 2172617-15-9 Cat. No.: Y412151 Fórmula: C₃₀H₃₇N₇O₂ Peso molecular: 527.66 PubChem CID: 132992144

GRADE & PURITY ≥99%

Synonyms

Pyrimido[4,​5-​d]​pyrimidin-​2(1H)​-​one,1-​cyclobutyl-​3-​(2,​6-​dimethylphenyl)​-​3,​4-​dihydro-​7-​[[2-​methoxy-​4-​(4-​methyl-​1-​piperazinyl)​phenyl]​amino]​-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Visão geral

Information

YKL 06-061 YKL 06-061 is a potent and selective salt-inducible kinase (SIK) inhibitor with IC50 of 6.56 nM, 1.77 nM and 20.5 nM for SIK1, SIK2 and SIK3, respectively.

Targets

SIK2 (Cell-free assay); SIK1 (Cell-free assay); SIK3 (Cell-free assay) 1.77 nM; 6.56 nM; 20.5 nM

Specifications

Sinónimos

Pyrimido[4,​5-​d]​pyrimidin-​2(1H)​-​one,1-​cyclobutyl-​3-​(2,​6-​dimethylphenyl)​-​3,​4-​dihydro-​7-​[[2-​methoxy-​4-​(4-​methyl-​1-​piperazinyl)​phenyl]​amino]​-

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

YKL 06-061 is a potent and selective salt-inducible kinase (SIK) inhibitor with IC50 of 6.56 nM, 1.77 nM and 20.5 nM for SIK1, SIK2 and SIK3, respectively.

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Propriedades do produto

ALogP

5.541

Contagem HBD

1

Ligação rotativa

6

Nomes e identificadores

Pubchem Sid

504773135

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773135

Sorrisos canónicos

CC1=C(C(=CC=C1)C)N2CC3=CN=C(N=C3N(C2=O)C4CCC4)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC

IUPAC Name

1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

InChIKey

GVBAXIVNAHMIGH-UHFFFAOYSA-N

INCHI

1S/C30H37N7O2/c1-20-7-5-8-21(2)27(20)36-19-22-18-31-29(33-28(22)37(30(36)38)23-9-6-10-23)32-25-12-11-24(17-26(25)39-4)35-15-13-34(3)14-16-35/h5,7-8,11-12,17-18,23H,6,9-10,13-16,19H2,1-4H3,(H,31,32,33)

SMILES isoméricas

CC1=C(C(=CC=C1)C)N2CC3=CN=C(N=C3N(C2=O)C4CCC4)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC

PubChem CID

132992144

Peso molecular

527.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Methoxyanilines Aminophenyl ethers m-Xylenes Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Pyrimidones N-methylpiperazines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Ureas Trialkylamines Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - M-xylene - Xylene - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - Anisole - N-alkylpiperazine - N-methylpiperazine - Pyrimidone - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Azacycle - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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

Alvos associados (humanos)

HepG2 (196354 Activities)

Explore this target

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 20 mg/mL (37.9 mM); Ethanol: 4 mg/mL (7.58 mM); Water: Insoluble
• Sensibilidade: light sensitive
• DMSO (mg/mL) Solubilidade máxima: 20
• DMSO (mM) Solubilidade máxima: 37.9031952393587
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 527.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 527.301 Da
• Monoisotopic Mass: 527.301 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 824.000
• 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