CDK9-IN-1

Category	Human immunodeficiency Virus (HIV)
CAS	1415559-43-1
Description	Among CDKs, CDK9 is a validated pathological target in HIV infection, inflammation and cardiac hypertrophy; however selective CDK9 inhibitors are still not available. We present a selective inhibitor family of CDK9 based on the 4-phenylamino-6- phenylpyrimidine nucleus. We show a convenient synthetic method to prepare a useful intermediate and its derivatisation resulting in novel compounds. The CDK9 inhibitory activity of the derivatives was measured in specific kinase assay and the CDK inhibitory profile of the best ones (IC50 > 100nM) was determined. The most selective compounds had high selectivity over CDK1, 2, 3, 5, 6, 7 and showed at least one order of magnitude higher inhibitory activity over CDK4 inhibition. The most selective molecules were examined in cytotoxicity assays and their ability to inhibit HIV-1 replication was determined in cellular assays.

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Synonyms	CDK9-IN-1; CDK9 IN 1
Molecular Weight	499.54
Molecular Formula	C26H21N5O4S
Canonical SMILES	CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C
InChI	InChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)
InChIKey	CKUFOBCNTCLXJP-UHFFFAOYSA-N
Purity	>98%
Solubility	In Vitro: DMSO : 100 mg/mL(200.18 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.5 mg/mL (5.00 mM); Clear solution
Appearance	White to off-white (Solid)
Storage	Powder: -20°C 3 years 4°C 2 years In solvent: -80°C 6 months -20°C 1 months
Complexity	900
Exact Mass	499.13142534
PSA	129.74000
Target	CDK; HIV
XLogP3-AA	3.6