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LB42908

CAT: 0013-GTR19210307-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210307-03Size:100 mg
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Description
LB42908 is a potent and selective farnesyltransferase inhibitor, exhibiting low nanomolar IC50 values against H-Ras and K-Ras. This small molecule is a valuable research tool for investigating Ras-driven oncogenesis and has demonstrated antitumor efficacy in preclinical cancer models.
CAS Number
226927-89-5
Field of Research
Metabolism Research
Smiles
C (=O) (C=1C (=CN (CC=2N (CC=3C=C4C (=CC3) OCO4) C=NC2) C1) C=5C6=C (C=CC5) C=CC=C6) N7CCN (C) CC7
Molecular Formula
C32H31N5O3
Molecular Weight
533.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

LB-42908

LB42908 is a member of the class of pyrrolecarboxamides that is 1H-pyrrole substituted by [1-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-5-yl]methyl, (4-methylpiperazin-1-yl)carbonyl, and naphthalen-1-yl groups at positions 1, 3 and 4, respectively. It is a potent inhibitor of Ras farnesyltransferase (IC50= 0.9nM against H-Ras and 2.4nM against K-Ras) with potential anticancer activity. It has a role as an antineoplastic agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and an apoptosis inducer. It is a member of imidazoles, a member of naphthalenes, a benzodioxole, a N-acylpiperazine, a N-methylpiperazine and a pyrrolecarboxamide.

CAS Number226927-89-5
PubChem CID91623355
IUPAC Name[1-[[3-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
Molecular FormulaC32H33N5O3
Molecular Weight535.6
XLogP2.6
Topological Polar Surface Area64.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity964
SMILES
CN1CCN(CC1)C(=O)C2=CN(C=C2C3=CC=CC4=CC=CC=C43)CC5=CN=CN5CC6=CC7C(C=C6)OCO7
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
InChIKey
VZWZHIJGBPHRDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LB-42908
CAS: 226927-89-5
CID: 91623355
Formula: C32H33N5O3
MW: 535.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.6
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass535.25833993
Monoisotopic Mass535.25833993
Topological Polar Surface Area64.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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