PNU112455A | CAS#21886-12-4 | ATP site inhibitor

PNU112455A
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WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 527778

CAS#: 21886-12-4 (HCl)

Description: PNU112455A is an ATP site competetive inhibitor of CDK2 and CDK5.

Chemical Structure

PNU112455A

CAS# 21886-12-4 (HCl)

Product data Instruction

Theoretical Analysis

MedKoo Cat#: 527778
Name: PNU112455A
CAS#: 21886-12-4 (HCl)
Chemical Formula: C10H12ClN5O2S
Exact Mass: 301.04
Molecular Weight: 301.749
Elemental Analysis: C, 39.80; H, 4.01; Cl, 11.75; N, 23.21; O, 10.60; S, 10.62

Price and Availability

Size	Price	Availability
100mg	USD 750	2 Weeks
200mg	USD 1250	2 Weeks
500mg	USD 1950	2 Weeks
1g	USD 2950	2 Weeks
2g	USD 5450	2 Weeks
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Related CAS #: 400611-95-2 (free base) 21886-12-4 (HCl)

Synonym: PNU 112455A; PNU-112455A; PNU112455A; PNU 112455; PNU-112455 HCl; PNU112455 hydrochloride;

IUPAC/Chemical Name: 4-[(6-Amino-4-pyrimidinyl)amino]-benzenesulfonamide hydrochloride

InChi Key: XBXQRCJKDCEQBS-UHFFFAOYSA-N

InChi Code: InChI=1S/C10H11N5O2S.ClH/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17;/h1-6H,(H2,12,16,17)(H3,11,13,14,15);1H

SMILES Code: O=S(C1=CC=C(NC2=NC=NC(N)=C2)C=C1)(N)=O.[H]Cl

Appearance: 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:

Product Data:

Product Data

Instruction:

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Biological target:	PNU112455A is an ATP site competetive inhibitor of CDK2 and CDK5.
In vitro activity:	An aminopyrimidine, PNU 112455A, was identified in a screen for inhibitors of cdk2. Nonlinear least squares and Lineweaver-Burk analyses demonstrated that the inhibitor PNU 112455A was competitive with ATP with a K(i) value of 2 microm. In addition, a co-crystal of PNU 112455A with cdk2 showed that the inhibitor binds in the ATP binding pocket of the enzyme. Reference: J Biol Chem. 2001 Dec 21;276(51):48292-9. https://pubmed.ncbi.nlm.nih.gov/11604388/
In vivo activity:	TBD

Solubility Data

	Solvent	Max Conc. mg/mL	Max Conc. mM
Solubility
	DMF	30.0	99.42
	DMSO	30.0	99.42
	Ethanol	10.0	33.14
	PBS (pH 7.2)	10.0	33.14

Preparing Stock Solutions

The following data is based on the product molecular weight 301.75 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

Formulation protocol:	Clare PM, Poorman RA, Kelley LC, Watenpaugh KD, Bannow CA, Leach KL. The cyclin-dependent kinases cdk2 and cdk5 act by a random, anticooperative kinetic mechanism. J Biol Chem. 2001 Dec 21;276(51):48292-9. doi: 10.1074/jbc.M102034200. Epub 2001 Oct 16. PMID: 11604388.
In vitro protocol:	Clare PM, Poorman RA, Kelley LC, Watenpaugh KD, Bannow CA, Leach KL. The cyclin-dependent kinases cdk2 and cdk5 act by a random, anticooperative kinetic mechanism. J Biol Chem. 2001 Dec 21;276(51):48292-9. doi: 10.1074/jbc.M102034200. Epub 2001 Oct 16. PMID: 11604388.
In vivo protocol:	TBD

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*When preparing stock solutions always use the batch-specific molecular weight of the product found on the vial label and SDS / CoA (available online).

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1: Monaco EA 3rd, Beaman-Hall CM, Mathur A, Vallano ML. Roscovitine, olomoucine, purvalanol: inducers of apoptosis in maturing cerebellar granule neurons. Biochem Pharmacol. 2004 May 15;67(10):1947-64. PubMed PMID: 15130771.

2: Clare PM, Poorman RA, Kelley LC, Watenpaugh KD, Bannow CA, Leach KL. The cyclin-dependent kinases cdk2 and cdk5 act by a random, anticooperative kinetic mechanism. J Biol Chem. 2001 Dec 21;276(51):48292-9. Epub 2001 Oct 16. PubMed PMID: 11604388.

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