AZD5438   Click here for help

GtoPdb Ligand ID: 8473

Synonyms: AZD 5438 | AZD-5438
PDB Ligand
Compound class: Synthetic organic
Comment: AZD5438 is a potent oral inhibitor of cyclin dependent kinases (CDKs) 1, 2 and 9 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 98.15
Molecular weight 371.14
XLogP 2.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C
Isomeric SMILES CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C
InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
InChI Key WJRRGYBTGDJBFX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
Synonyms Click here for help
AZD 5438 | AZD-5438
Database Links Click here for help
CAS Registry No. 602306-29-6
ChEMBL Ligand CHEMBL488436
GtoPdb PubChem SID 252166682
PubChem CID 16747683
RCSB PDB Ligand FB8
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Tocris
AZD 5438
Cat. No. 3968