LB42908   Click here for help

GtoPdb Ligand ID: 8028

Synonyms: LB 42908
Compound class: Synthetic organic
Comment: The discovery of LB42908 is described in [2], where it is compound 2. LB42908 is a highly potent, selective, and non-peptidic farnesyltransferase inhibitor (FTI). LB42908 does not appear to have progressed beyond preclinical investigation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 64.76
Molecular weight 535.26
XLogP 3.59
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCN(CC1)C(=O)c1cn(cc1c1cccc2c1cccc2)Cc1cncn1CC1=CC2C(C=C1)OCO2
Isomeric SMILES CN1CCN(CC1)C(=O)c1cn(cc1c1cccc2c1cccc2)Cc1cncn1CC1=CC2C(C=C1)OCO2
InChI InChI=1S/C32H33N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21,30-31H,11-14,17-18,22H2,1H3
Bioactivity Comments
LB42908 inhibits in vitro colony formation of human tumor cells in soft-agar growth assays, with GI50s ranging from 0.45-17.6nM, and inhibited xenograft growth in vivo [2]. Bioactivity was measured using LB42908 dihydrochloride.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
farnesyltransferase, CAAX box, beta Primary target of this compound Hs Inhibitor Inhibition 8.6 – 9.1 pIC50 - 2
pIC50 8.6 – 9.1 (IC50 2.4x10-9 – 9x10-10 M) [2]
Description: Measured as inhibition of FTase transfer of [3H]-farnesylpyrophosphate (FPP) to HRAS (0.9nM) or NRAS (2.4nM)