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
SMILES / InChI / InChIKey
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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
InChI Key VZWZHIJGBPHRDI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(1-{[1-(3a,7a-dihydro-2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-5-yl]methyl}-4-(naphthalen-1-yl)-1H-pyrrole-3-carbonyl)-4-methylpiperazine
Synonyms Click here for help
LB 42908
Database Links Click here for help
CAS Registry No. 226927-89-5 (source: Scifinder)
GtoPdb PubChem SID 249565708
PubChem CID 91623355
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