RAC-3-N-BUTYLPHTHALIDE

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Synonyms
Status
Molecule Category UNKNOWN
UNII 822Q956KGM
EPA CompTox DTXSID50863687

Structure

InChI Key HJXMNVQARNZTEE-UHFFFAOYSA-N
Smiles CCCCC1OC(=O)c2ccccc21
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O2
Molecular Weight 190.24
AlogP 3.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of ADP-induced aggregation at 1 mM treated for 5 mins before ADP challenge by turbidimetry Oryctolagus cuniculus 67.8 %
Inhibition of adenosine diphosphate-induced platelet aggregation in rabbit platelet rich plasma at 0.1 mM by Born's turbidimetric method Oryctolagus cuniculus 9.5 %
Inhibition of arachidonic acid-induced platelet aggregation in rabbit platelet rich plasma at 0.1 mM by Born's turbidimetric method Oryctolagus cuniculus 17.43 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation at 0.1 mM incubated for 5 mins prior to ADP challenge measured after 5 mins by Born's turbidimetric method relative to control Oryctolagus cuniculus 15.72 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by ADP addition measured after 5 mins by Born's turbidimetric method relative to control Oryctolagus cuniculus 22.95 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by ADP addition measured after 5 mins by Born's turbidimetric method in presence of edaravone relative to control Oryctolagus cuniculus 28.06 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of arachidonic acid-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by arachidonic acid addition measured after 5 mins by Born's turbidimetric method relative to control Oryctolagus cuniculus 14.1 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of arachidonic acid-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by arachidonic acid addition measured after 5 mins by Born's turbidimetric method in presence of edaravone relative to control Oryctolagus cuniculus 42.45 %
Antiplatelet activity in rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by addition of ADP measured within 5 mins by Borns turbidimetric method Oryctolagus cuniculus 12.95 %
Inhibition of self-induced Amyloid beta (1 to 42) (unknown origin) aggregation at 25 uM after 24 hrs by thioflavin T-based fluorometric assay relative to control Homo sapiens 1.2 %
Inhibition of recombinant human MAO-B at 10 uM using kynuramine as substrate after 30 mins by fluorescence assay Homo sapiens 18.2 %
Inhibition of recombinant human MAO-A at 10 uM using kynuramine as substrate after 30 mins by fluorescence assay Homo sapiens 11.2 %
Inhibition of BuChE in rat serum at 50 uM using S-butylthiocholine iodide as substrate by Ellman's method relative to control Rattus norvegicus 2.67 %
Inhibition of HFIP-pretreated self-induced amyloid beta (1 to 42) (unknown origin) aggregation at 25 uM measured after 24 hrs by ThT fluorescence assay relative to control Homo sapiens 5.0 %
Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells at 10 uM using kynuramine as substrate measured after 30 mins by fluorescence based assay relative to control Homo sapiens 11.2 %
Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells at 10 uM using kynuramine as substrate measured after 30 mins by fluorescence based assay relative to control Homo sapiens 18.2 %
Inhibition of Electrophorus electricus AChE at 50 uM using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method relative to control Electrophorus electricus 5.0 %
Inhibition of Electrophorus electricus AChE at 10 uM using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method relative to control Electrophorus electricus 5.0 %
Inhibition of human AChE at 10 uM using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method relative to control Homo sapiens 5.0 %
Inhibition of rat serum BuChE at 10 uM using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method relative to control Rattus norvegicus 5.0 %
Inhibition of recombinant human MAOA at 10 uM using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay relative to control Homo sapiens 11.2 %
Inhibition of recombinant human MAOB at 10 uM using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay relative to control Homo sapiens 18.2 %
Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation at 25 uM after 24 hrs by thioflavin-T fluorescence method relative to control Homo sapiens 5.0 %
Inhibition of Cu2+-induced amyloid beta (1 to 42 residues) aggregation at 25 uM after 24 hrs by thioflavin T-based fluorescence assay relative to control None 5.0 %
Antiplatelet activity in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation at 33 uM preincubated for 30 mins followed by ADP addition measured within 5 mins by aggregometry relative to control Rattus norvegicus 9.5 %

Cross References

Resources Reference
ChEMBL CHEMBL248594
DrugBank DB12749
DrugCentral 5257
FDA SRS 822Q956KGM
Human Metabolome Database HMDB0032064
SureChEMBL SCHEMBL716879
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