Purvalanol B | CAS#212844-54-7 | CDK inhibitor

MedKoo Cat#: 406973 | Name: Purvalanol B

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Purvalanol B is a selective inhibitor of cyclin-dependent kinases (CDKs), particularly CDK1, CDK2, and CDK5, with reported IC₅₀ values of 6 nM for CDK2/cyclin A, 10 nM for CDK1/cyclin B, and 80 nM for CDK5/p35 in enzymatic assays. It exhibits antiproliferative effects in various cancer cell lines by inducing G₂/M phase cell cycle arrest and apoptosis. For example, in MCF-7 breast cancer cells, Purvalanol B significantly reduced cell viability with an EC₅₀ in the low micromolar range (~2–5 µM). The compound has been used as a tool compound to study CDK-regulated transcription and cell cycle progression. Its enhanced potency and selectivity over related inhibitors make it a valuable agent for probing CDK-related pathways in cancer biology.

Chemical Structure

Purvalanol B

CAS#212844-54-7

Theoretical Analysis

MedKoo Cat#: 406973

Name: Purvalanol B

CAS#: 212844-54-7

Chemical Formula: C20H25ClN6O3

Exact Mass: 432.1677

Molecular Weight: 432.91

Elemental Analysis: C, 55.49; H, 5.82; Cl, 8.19; N, 19.41; O, 11.09

Price and Availability

Size	Price	Availability
10mg	USD 150.00	Ready to ship
25mg	USD 300.00	Ready to ship
50mg	USD 550.00	Ready to ship
100mg	USD 950.00	Ready to ship

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Related CAS #

No Data

Synonym

Purvalanol B; NG 95; NG-95; NG95.

IUPAC/Chemical Name

(R)-2-chloro-4-((2-((1-hydroxy-3-methylbutan-2-yl)amino)-9-isopropyl-9H-purin-6-yl)amino)benzoic acid

InChi Key

ZKDXRFMOHZVXSG-HNNXBMFYSA-N

InChi Code

InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1

SMILES Code

CC(C)N1C2=NC(N[C@H](C(C)C)CO)=NC(NC3=CC(Cl)=C(C(O)=O)C=C3)=C2N=C1

Appearance

White to off-white solid powder

Purity

>98% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

Soluble in DMSO

Shelf Life

>2 years if stored properly

Drug Formulation

This drug may be formulated in DMSO

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.9001

More Info

Certificate of Analysis

View CoA: current batch, Lot#XPR70417

QC Data

View QC data: current batch, Lot#XPR70417

Safety Data Sheet (SDS)

View Safety Data Sheet (SDS)

Instruction

View handling instruction

	Solvent	mg/mL	mM
Solubility
	DMSO	37.8	87.22
	DMF	50.0	115.50
	DMF:PBS (pH 7.2) (1:5)	0.2	0.46
	Ethanol	10.0	23.10

Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 432.91 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

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PMID: 25879664; PMCID: PMC4403934. 4: Ringer L, Sirajuddin P, Tricoli L, Waye S, Choudhry MU, Parasido E, Sivakumar A, Heckler M, Naeem A, Abdelgawad I, Liu X, Feldman AS, Lee RJ, Wu CL, Yenugonda V, Kallakury B, Dritschilo A, Lynch J, Schlegel R, Rodriguez O, Pestell RG, Avantaggiati ML, Albanese C. The induction of the p53 tumor suppressor protein bridges the apoptotic and autophagic signaling pathways to regulate cell death in prostate cancer cells. Oncotarget. 2014 Nov 15;5(21):10678-91. doi: 10.18632/oncotarget.2528. PMID: 25296977; PMCID: PMC4279402. 5: Sirajuddin P, Das S, Ringer L, Rodriguez OC, Sivakumar A, Lee YC, Üren A, Fricke ST, Rood B, Ozcan A, Wang SS, Karam S, Yenugonda V, Salinas P, Petricoin E 3rd, Pishvaian M, Lisanti MP, Wang Y, Schlegel R, Moasser B, Albanese C. Quantifying the CDK inhibitor VMY-1-103's activity and tissue levels in an in vivo tumor model by LC-MS/MS and by MRI. Cell Cycle. 2012 Oct 15;11(20):3801-9. doi: 10.4161/cc.21988. Epub 2012 Sep 14. 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PMID: 15023358. 19: Knockaert M, Lenormand P, Gray N, Schultz P, Pouysségur J, Meijer L. p42/p44 MAPKs are intracellular targets of the CDK inhibitor purvalanol. Oncogene. 2002 Sep 19;21(42):6413-24. doi: 10.1038/sj.onc.1205908. PMID: 12226745. 20: Schang LM, Bantly A, Knockaert M, Shaheen F, Meijer L, Malim MH, Gray NS, Schaffer PA. Pharmacological cyclin-dependent kinase inhibitors inhibit replication of wild-type and drug-resistant strains of herpes simplex virus and human immunodeficiency virus type 1 by targeting cellular, not viral, proteins. J Virol. 2002 Aug;76(15):7874-82. doi: 10.1128/jvi.76.15.7874-7882.2002. PMID: 12097601; PMCID: PMC136397.