ulecaciclib   Click here for help

GtoPdb Ligand ID: 12079

Synonyms: compound 116 [PMID: 28156111]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for ulecaciclib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a cyclin-dependent kinase inhibitor and antineoplastic. This Chemical structure mapped to PubChem CID 126535127, and via ChEMBL to Tadesse et al.'s 2017 CDK4/6 inhibitor paper [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 110.34
Molecular weight 496.25
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1sc(nc1C)NC1CCCC1)F
Isomeric SMILES C1(CCCC1)Nc1sc(c(n1)C)c1nc(ncc1F)Nc1ncc(cc1)CN1CCN(CC1)CC
InChI InChI=1S/C25H33FN8S/c1-3-33-10-12-34(13-11-33)16-18-8-9-21(27-14-18)31-24-28-15-20(26)22(32-24)23-17(2)29-25(35-23)30-19-6-4-5-7-19/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3,(H,29,30)(H,27,28,31,32)
InChI Key POFVJRKJJBFPII-UHFFFAOYSA-N
References
1. Tadesse S, Yu M, Mekonnen LB, Lam F, Islam S, Tomusange K, Rahaman MH, Noll B, Basnet SK, Teo T et al.. (2017)
Highly Potent, Selective, and Orally Bioavailable 4-Thiazol-N-(pyridin-2-yl)pyrimidin-2-amine Cyclin-Dependent Kinases 4 and 6 Inhibitors as Anticancer Drug Candidates: Design, Synthesis, and Evaluation.
J Med Chem, 60 (5): 1892-1915. [PMID:28156111]