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L-778123 free base

CAT: 0931-T3182L-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T3182L-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
183499-57-2
Target
Others, Transferase
Related Pathways
Others, Metabolism
Bioactivity
L-778123 is an inhibitor of FPTase and GGPTase-I. The combination of L-778123 and radiotherapy at dose level 1 showed acceptable toxicity in patients with locally advanced pancreatic cancer.
Smiles
Clc1cccc(c1)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1=O
Molecular Formula
C22H20ClN5O
Molecular Weight
405.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

L-778123

L-778,123 (free base) is a member of the class of imidazoles that is 1H-imidazole substituted by (4-cyanophenyl)methyl and [4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl groups at positions 1 and 5, respectively. It is a dual inhibitor of FPTase and GGPTase-I. It has a role as an antineoplastic agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a nitrile, a member of imidazoles, a piperazinone, a tertiary amino compound and a member of monochlorobenzenes.

CAS Number183499-57-2
PubChem CID216454
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
Molecular FormulaC22H20ClN5O
Molecular Weight405.9
XLogP2.7
Topological Polar Surface Area65.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity614
SMILES
C1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChIKey
JNUGFGAVPBYSHF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of L-778123
CAS: 183499-57-2
CID: 216454
Formula: C22H20ClN5O
MW: 405.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.9
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass405.1356380
Monoisotopic Mass405.1356380
Topological Polar Surface Area65.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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