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MedKoo CAT#: 204560

CAS#: 1223498-69-8

Description: Roniciclib, also known as BAY 1000394; is an orally bioavailable cyclin dependent kinase (CDK) inhibitor with potential antineoplastic activity. pan-CDK inhibitor BAY1000394 selectively binds to and inhibits the activity of CDK1/Cyclin B, CDK2/Cyclin E, CDK4/Cyclin D1, and CDK9/Cyclin T1, serine/threonine kinases that play key roles in the regulation of the cell cycle progression and cellular proliferation. Inhibition of these kinases leads to cell cycle arrest during the G1/S transition, thereby leading to an induction of apoptosis, and inhibition of tumor cell proliferation. (last updated: 3/2/2016)

Chemical Structure

CAS# 1223498-69-8

Theoretical Analysis

MedKoo Cat#: 204560
Name: Roniciclib
CAS#: 1223498-69-8
Chemical Formula: C18H21F3N4O3S
Exact Mass: 430.13
Molecular Weight: 430.440
Elemental Analysis: C, 50.23; H, 4.92; F, 13.24; N, 13.02; O, 11.15; S, 7.45

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Synonym: BAY1000394; BAY1000394; BAY 1000394; Roniciclib.

IUPAC/Chemical Name: (2R,3R)-3-((2-((4-(cyclopropanesulfonimidoyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)oxy)butan-2-ol


InChi Code: InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29?/m1/s1

SMILES Code: C[C@@H](O)[C@H](OC1=NC(NC2=CC=C(S(=N)(C3CC3)=O)C=C2)=NC=C1C(F)(F)F)C

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, not in water

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: BAY1000394  Inhibited proliferation with a mean IC50 of 16 nM (8–37 nM). Activity independent of functional p53 or RB. Reduced phosphorylation of RB in vitro and in xenografts, indicating intracellular inhibition of CDK2 and CDK4. Reduced RB phosphorylation in paclitaxel- and cisplatin-refractory xenografts [source: Nature Reviews Cancer 11, 558-572 (August 2011)]       

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 430.44 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.

Recalculate based on batch purity %
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:
In vitro protocol:
In vivo protocol:

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1: Lücking U. Sulfoximines: a neglected opportunity in medicinal chemistry. Angew Chem Int Ed Engl. 2013 Sep 2;52(36):9399-408. doi: 10.1002/anie.201302209. Epub 2013 Aug 9. Review. PubMed PMID: 23934828.

2: Lücking U, Jautelat R, Krüger M, Brumby T, Lienau P, Schäfer M, Briem H, Schulze J, Hillisch A, Reichel A, Wengner AM, Siemeister G. The lab oddity prevails: discovery of pan-CDK inhibitor (R)-S-cyclopropyl-S-(4-{[4-{[(1R,2R)-2-hydroxy-1-methylpropyl]oxy}-5-(trifluorome thyl)pyrimidin-2-yl]amino}phenyl)sulfoximide (BAY 1000394) for the treatment of cancer. ChemMedChem. 2013 Jul;8(7):1067-85. doi: 10.1002/cmdc.201300096. Epub 2013 May 13. PubMed PMID: 23671017.

3: Siemeister G, Lücking U, Wengner AM, Lienau P, Steinke W, Schatz C, Mumberg D, Ziegelbauer K. BAY 1000394, a novel cyclin-dependent kinase inhibitor, with potent antitumor activity in mono- and in combination treatment upon oral application. Mol Cancer Ther. 2012 Oct;11(10):2265-73. doi: 10.1158/1535-7163.MCT-12-0286. Epub 2012 Jul 19. PubMed PMID: 22821149.