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RP-1664   Click here for help

GtoPdb Ligand ID: 13841

Synonyms: example 25 [WO2023159307A1] | RP1664
PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure of RP-1664 was disclosed during the 'First Time disclosures' session at the ACS Spring 2025 meeting in San Diego. This matches one of the compounds claimed for PLK4 inhibitory action in patent WO2023159307A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 122.5
Molecular weight 514.55
XLogP 2.45
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC(=NN1)NC2=C(C3CC3)C(=NC(=N2)N(C)C4=C(C=C(C=C4F)S(=O)(=O)C)F)C5=CN(C)C=N5
Isomeric SMILES CN(C1=NC(NC2=NNC(C)=C2)=C(C3CC3)C(=N1)C4=CN(C)C=N4)C5=C(F)C=C(C=C5F)S(C)(=O)=O
InChI InChI=1S/C23H24F2N8O2S/c1-12-7-18(31-30-12)27-22-19(13-5-6-13)20(17-10-32(2)11-26-17)28-23(29-22)33(3)21-15(24)8-14(9-16(21)25)36(4,34)35/h7-11,13H,5-6H2,1-4H3,(H2,27,28,29,30,31)
InChI Key POKVQQVLRJLUAK-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
Synonyms Click here for help
example 25 [WO2023159307A1] | RP1664
Database Links Click here for help
GtoPdb PubChem SID 513757526
PubChem CID 169155658
RCSB PDB Ligand A1CAD
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UniChem Compound Search for chemical match using the InChIKey POKVQQVLRJLUAK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey POKVQQVLRJLUAK-UHFFFAOYSA-N