roniciclib   Click here for help

GtoPdb Ligand ID: 7874

Synonyms: BAY 10-00394 | BAY 1000394 | KB-145902
Compound class: Synthetic organic
Comment: Roniciclib is an orally bioavailable cyclin dependent kinase (CDK) inhibitor with potential antineoplastic activity, with selectively for CDK1/cyclin B, CDK2/cyclin E, CDK4/cyclin D1, and CDK9/cyclin T1, which play key roles in the regulation of cell cycle progression and cellular proliferation [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 116.57
Molecular weight 430.13
XLogP 3.85
No. Lipinski's rules broken 0
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Canonical SMILES CC(C(Oc1nc(ncc1C(F)(F)F)Nc1ccc(cc1)S(=O)(=N)C1CC1)C)O
Isomeric SMILES C[C@H]([C@H](Oc1nc(ncc1C(F)(F)F)Nc1ccc(cc1)S(=O)(=N)C1CC1)C)O
InChI 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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9806 roniciclib
Synonyms Click here for help
BAY 10-00394 | BAY 1000394 | KB-145902
Database Links Click here for help
CAS Registry No. 1223498-69-8
GtoPdb PubChem SID 223366203
PubChem CID 45380979
Search Google for chemical match using the InChIKey UELYDGOOJPRWGF-MFOHZAOFSA-N
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SynPHARM 80716 (in complex with cyclin dependent kinase 2)
UniChem Compound Search for chemical match using the InChIKey UELYDGOOJPRWGF-MFOHZAOFSA-N
UniChem Connectivity Search for chemical match using the InChIKey UELYDGOOJPRWGF-MFOHZAOFSA-N