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
1. Downward J. (2003)
Targeting RAS signalling pathways in cancer therapy.
Nat Rev Cancer, 3 (1): 11-22. [PMID:12509763]
2. Lee H, Lee J, Lee S, Shin Y, Jung W, Kim JH, Park K, Kim K, Cho HS, Ro S et al.. (2001)
A novel class of highly potent, selective, and non-peptidic inhibitor of Ras farnesyltransferase (FTase).
Bioorg Med Chem Lett, 11 (23): 3069-72. [PMID:11714612]