compound 5g [PMID: 36385925]   Click here for help

GtoPdb Ligand ID: 12277

Compound class: Synthetic organic
Comment: This compound is an orally bioactive inhibitor of cyclin dependent kinase 2 (CDK2) [1]. It is deuterated to improve its pharmacokinetic profile.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 132.9
Molecular weight 443.16
XLogP 1.32
No. Lipinski's rules broken 0
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Canonical SMILES O[C@@H]1CCC[C@H](C1)N1c2nc(ncc2C2(C1=O)CC2)Nc1ccc(cc1)S(=O)(=O)NC([2H])([2H])[2H]
Isomeric SMILES O[C@H]1C[C@@H](CCC1)N1C(=O)C2(c3c1nc(nc3)Nc1ccc(cc1)S(=O)(=O)NC([2H])([2H])[2H])CC2
InChI InChI=1S/C21H25N5O4S/c1-22-31(29,30)16-7-5-13(6-8-16)24-20-23-12-17-18(25-20)26(19(28)21(17)9-10-21)14-3-2-4-15(27)11-14/h5-8,12,14-15,22,27H,2-4,9-11H2,1H3,(H,23,24,25)/t14-,15-/m1/s1/i1D3
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
GtoPdb PubChem SID 473153865
PubChem CID 155409732
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