YKL 06-061 - 10mM in DMSO , CAS No.2172617-15-9

CAS: 2172617-15-9 Cat. No.: Y422614 Molecular Weight: 527.66 PubChem CID: 132992144

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

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]​-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

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.

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 5.541
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: 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
• Molecular Weight: 527.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• DMSO(mg / mL) Max Solubility: 20
• DMSO(mM) Max Solubility: 37.9031952393587
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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