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YKL 06-061 - 99%, high purity , CAS No.2172617-15-9
Basic Description
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
≥99%
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 Temp
Protected from light,Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
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
Taxonomic Classification
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.
Product Properties
ALogP
5.541
HBD Count
1
Rotatable Bond
6
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504773135
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504773135
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
INCHI
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)
InChIKey
GVBAXIVNAHMIGH-UHFFFAOYSA-N
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
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solubility (25°C) In vitro DMSO: 20 mg/mL (37.9 mM); Ethanol: 4 mg/mL (7.58 mM); Water: Insoluble;
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
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G2201049