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Aripiprazole Lauroxil

CAT: 0804-HY-108751-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-108751-01Size:5 mg
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Description
Aripiprazole lauroxil, an N-acyloxymethyl proagent of Aripiprazole , is a Long-acting injectable (LAI) typical antipsychotic for schizophrenia and a ligand of dopamine receptor D2R/D4R. Aripiprazole lauroxil is cleaved by body’s enzyme esterase to N-hydroxymethyl aripiprazole (plus lauric acid) and then to aripiprazole (plus formaldehyde), no toxicity.
CAS Number
1259305-29-7
UNSPSC
12352005
Hazard Statement
H302
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/aripiprazole-lauroxil.html
Purity
99.70
Solubility
DMSO : 8.33 mg/mL (ultrasonic)
Smiles
CCCCCCCCCCCC(OCN1C(CCC2=C1C=C(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)C=C2)=O)=O
Molecular Formula
C36H51Cl2N3O4
Molecular Weight
660.71
Precautions
H302
References & Citations
[1]Jann MW, et al. Long-Acting Injectable Second-Generation Antipsychotics: An Update and Comparison Between Agents.CNS Drugs. 2018 Mar;32 (3) :241-257.|[2] Rohde M, et al. Biological conversion of aripiprazole lauroxil - An N-acyloxymethyl aripiprazole prodrug.Results Pharma Sci. 2014 May 2;4:19-25.|[3]Amani P, et al. Characterizing aripiprazole and its ester derivatives, lauroxil and cavoxil, in interaction with dopamine D2 receptor: Molecular docking and dynamics simulations with physicochemical appraisals[J]. Journal of Molecular Liquids, 2022, 362: 119787.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Aripiprazole Lauroxil

Aripiprazole lauroxil is a dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has a role as a serotonergic agonist, a H1-receptor antagonist, a prodrug and a second generation antipsychotic. It is a dichlorobenzene, a quinolone, an aromatic ether, a N-alkylpiperazine, a N-arylpiperazine, a delta-lactam and a dodecanoate ester.

CAS Number1259305-29-7
PubChem CID49831411
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate
Molecular FormulaC36H51Cl2N3O4
Molecular Weight660.7
XLogP10
Topological Polar Surface Area62.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count20
Heavy Atom Count45
Formal Charge0
Complexity858
SMILES
CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
InChI
InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3
InChIKey
DDINXHAORAAYAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aripiprazole Lauroxil
CAS: 1259305-29-7
CID: 49831411
Formula: C36H51Cl2N3O4
MW: 660.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.7
XLogP310
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count20
Exact Mass659.3256625
Monoisotopic Mass659.3256625
Topological Polar Surface Area62.3 Ų
Heavy Atom Count45
Formal Charge0
Complexity858
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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