BI-D1870   Click here for help

GtoPdb Ligand ID: 8038

Compound class: Synthetic organic
Comment: BI-D1870 [1] is a pan-inhibitor of RSK protein kinases. BI-D1870 has some off-target activity against the MST2 protein kinase.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 81.59
Molecular weight 391.18
XLogP 3.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCN1C(C)C(=O)N(c2c1nc(nc2)Nc1cc(F)c(c(c1)F)O)C)C
Isomeric SMILES CC(CCN1C(C)C(=O)N(c2c1nc(nc2)Nc1cc(F)c(c(c1)F)O)C)C
InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
InChI Key DTEKTGDVSARYDS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(3,5-difluoro-4-hydroxyanilino)-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
Database Links Click here for help
CAS Registry No. 501437-28-1
ChEMBL Ligand CHEMBL573107
GtoPdb PubChem SID 249565718
PubChem CID 25023738
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SynPHARM 81041 (in complex with ribosomal protein S6 kinase A3)