OXATOMIDE

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Synonyms
Status
Molecule Category UNKNOWN
ATC R06AE06
UNII J31IL9Z2EE
EPA CompTox DTXSID4045181

Structure

InChI Key BAINIUMDFURPJM-UHFFFAOYSA-N
Smiles O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChI
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30N4O
Molecular Weight 426.56
AlogP 4.13
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 44.27
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Inhibition of mast cell degranulation was assessed in female albino rats at a dose of 23 umol/kg iv Rattus norvegicus 40.0 %
Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells None 62.7 nM
Percent inhibition at a dose of 1 mg/kg at given time postdosing intraperitoneally 1 h Cavia porcellus 16.0 %
Percent inhibition at a dose of 1 mg/kg at given time postdosing intraperitoneally 24 h Cavia porcellus 10.6 %
Percent inhibition at a dose of 1 mg/kg at given time postdosing intraperitoneally 7 h Cavia porcellus 54.0 %
Percent inhibition at a dose of 1 mg/kg at given time postdosing orally 1 h Cavia porcellus -5.0 %
Percent inhibition at a dose of 1 mg/kg at given time postdosing orally 8 h Cavia porcellus 45.0 %
Percent inhibition at a dose of 1 mg/kg at given time postdosing orally 24 h Cavia porcellus 25.0 %
Compound was tested for the inhibition of guinea pig active lung anaphylaxis (ALA) Percent inhibition Cavia porcellus 43.0 %
Evaluated for antihistamine action using guinea pig ilea Cavia porcellus 45.71 nM
Inhibitory activity against Tritiated [3H]- mepyramine binding to Histamine H1 receptor in guinea pig cerebral cortex Cavia porcellus 9.0 nM
Compound was tested for percent inhibition, at 1.1 mg/kg administered intraperitoneally against histamine Rattus norvegicus 38.0 %
Compound was tested for percent inhibition, at 1.1 mg/kg administered intraperitoneally against serotonin by Dunnett's test Rattus norvegicus 35.1 %
Compound was tested for percent inhibition, at 3.3 mg/kg administered intraperitoneally against histamine by Dunnett's test Rattus norvegicus 49.3 %
Compound was tested for percent inhibition, at 3.3 mg/kg administered intraperitoneally against rat passive cutaneous anaphylaxis by Dunnett's test Rattus norvegicus 100.0 %
Compound was tested for percent inhibition, at 3.3 mg/kg administered intraperitoneally against serotonin by Dunnett's test Rattus norvegicus 46.5 %
Compound was tested for the inhibition of rat passive cutaneous anaphylaxis (PCA) Percent inhibition Rattus norvegicus 69.1 %
Antiallergic activity determined by passive cutaneous anaphylaxis assay upon peroral administration of 20 mg/kg in rat Rattus norvegicus 42.2 %
Activation of PXR in human cryopreserved hepatocytes assessed as induction of CYP3A4 Homo sapiens 400.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 5.25 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 18.41 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.04 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.04 %

Cross References

Resources Reference
ChEBI 31943
ChEMBL CHEMBL13828
DrugBank DB12877
DrugCentral 2014
FDA SRS J31IL9Z2EE
Human Metabolome Database HMDB0240225
PubChem 4615
SureChEMBL SCHEMBL28824
ZINC ZINC000019632896
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