Basic information
- CAS
212779-48-1- Standard SMILES
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21- InChIKey
XZEFMZCNXDQXOZ-UHFFFAOYSA-N- Molecular formula
- C16H19ClN6O
- Average molar mass
- 346.81 g/mol
- Monoisotopic mass
- 346.1308869
Names & identifiers
- Preferred name
- 2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol
- IUPAC
- 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
- English name
- COMPOUND 52
- Molecular formula
- C16H19ClN6O
- Molecular weight
- 346.81
Names & synonyms
2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol2-((6-((3-Chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)ethanolRefChem:449709212779-48-1NG 52compound 52NG-522-((6-((3-chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)ethan-1-olMFCD021791962-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanolCHEMBL311228
Show more names
N -52NG-52, >98%NG 52 ，S6540NG 52, 10 mM in DMSONG52COMPOUND-522-(2-HYDROXYETHYLAMINO)-6-(3-CHLORANILINO)-9-ISOPROPYLPURINE
compound 52 [PMID: 9677190]OLP2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)ethan-1-olcompound523bprCompound 52; 2-(2-Hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurineNG 52 (Compound 52 )GTPL5955
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 401
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 587.7 · 587.7±60.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- 50 mg/mL, · methylene chloride: 50 mg/mL, clear, colorless
- form
- powder
- pka
- 14.54 · 14.54±0.10(Predicted)
- color
- white to off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 40 · 40-68
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesMuta. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 40-68
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
DescriptionNG 52 is a tri-substituted purine that binds to the ATP-binding site of yeast cyclin-dependent kinases, inhibiting Cdc28p and Pho85p (IC50s = 7 and 2 μM, respectively). It is ineffective against the yeast kinases Kin28p, Srb10, and Cak1p. NG 52 is cell permeable and inhibits the growth of S. cerevisiae (GI50 = 30 μM). It is an analog of purvalanol A , a potent inhibitor of mammalian cyclin-dependent kinases.
UsesNG 52 is a potent, cell-permeable, selective, ATP-compatible and orally active Cdc28p and Pho85p kinase inhibitor with IC50s of 7 μM and 2 μM, respectively. NG 52 also inhibits the activity of phosphoglycerate kinase 1 (PGK1) with an IC50 of 2.5 μM. NG 52 is inactive against yeast kinases Kin28p, Srb10, and Cak1p[1][2].
Suppliers62 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
InvivoChem中国13549236410 · [email protected]
学研惠（武汉）科技有限公司15727060112 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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