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
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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)
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
12369 ulecaciclib
Synonyms Click here for help
compound 116 [PMID: 28156111]
Database Links Click here for help
BindingDB Ligand 50501597
ChEMBL Ligand CHEMBL4067549
GtoPdb PubChem SID 472319201
PubChem CID 126535127
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