[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
Basic information
- CAS
226927-89-5- Standard SMILES
CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1- InChIKey
HWLBLFBLGGVDBT-UHFFFAOYSA-N- Molecular formula
- C32H31N5O3
- Average molar mass
- 533.6 g/mol
- Monoisotopic mass
- 533.24268987
Names & identifiers
- Preferred name
- [1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
- IUPAC
- [1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
- English name
- LB42908
- Molecular formula
- C32H31N5O3
- Molecular weight
- 533.62
Names & synonyms
CHEMBL105592(1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazol-5-yl)methyl)-4-(naphthalen-1-yl)-1H-pyrrol-3-yl)(4-methylpiperazin-1-yl)methanone[1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone(1-((1-(1,3-Benzodioxol-5-ylmethyl)-1H-imidazol-5-yl)methyl)-4-(1-naphthalenyl)-1H-pyrrol-3-yl)(4-methyl-1-piperazinyl)methanoneMethanone, (1-((1-(1,3-benzodioxol-5-ylmethyl)-1H-imidazol-5-yl)methyl)-4-(1-naphthalenyl)-1H-pyrrol-3-yl)(4-methyl-1-piperazinyl)-Piperazine, 1-((1-((1-(1,3-benzodioxol-5-ylmethyl)-1H-imidazol-5-yl)methyl)-4-(1-naphthalenyl)-1H-pyrrol-3-yl)carbonyl)-4-methylNSC712392UNII-6HW5QF8XFDorb1739770SCHEMBL2287583BDBM50106864NSC-712392
Show more names
LB42908LB42908 (LB 42908Methanone, [1-[[1-(1,3-benzodioxol-5-ylmethyl)-1H-imidazol-5-yl]methyl]-4-(1-naphthalenyl)-1H-pyrrol-3-yl](4-methyl-1-piperazinyl)-
NCI60_037947HY-120763T69710[1-(3-Benzo[1,3]dioxol-5-ylmethyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-(4-methyl-piperazin-1-yl)-methanoneMethanone,3- benzodioxol-5- yl)methyl]-1H-imidazol-5-yl]methyl]-4-91-naphthalenyl)-1H-pyrrol-3-yl-
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 64.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 867
Physicochemical properties
- Boiling point
- 758.5 · 758.5±60.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 6.75 · 6.75±0.10(Predicted)
- FDA UNII
- 6 HW5QF8XFD · 6HW5QF8XFD
Chemistry & industry
Applications
UsesLB42908 is a potent, selective and orally active farnesyltransferase inhibitor. LB42908 inhibits farnesylation of H-Ras, K-Ras with IC50 values of 0.9 nM, 2.4 nM for H-Ras, K-Ras, respectively. LB42908 shows antiproliferative activity. LB42908 shows antitumor activity[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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