OXATOMIDE

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Synonyms
Status
Molecule Category Free-form
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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 62.7 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 9 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
400 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 9 45.71 - -5-54
Homo sapiens
400 - - - -
Rattus norvegicus
- - - - 35.1-100

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
CONTENTS