NOLASIBAN

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Synonyms
Status
Molecule Category Free-form
UNII 3765U8A1EC

Structure

InChI Key OLUJSZLBWZWGJT-HGBKYHTQSA-N
Smiles CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChI
InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2O3
Molecular Weight 338.41
AlogP 2.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 62.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Oxytocin receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor
- - - 95-330 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 95-330 -
Rattus norvegicus
- - - 210 40-51

Target Conservation

Protein: Oxytocin receptor
Description: Oxytocin receptor
Organism : Homo sapiens
P30559 ENSG00000180914

Cross References

Resources Reference
ChEMBL CHEMBL1254025
DrugBank DB16259
FDA SRS 3765U8A1EC
PubChem 52947354
SureChEMBL SCHEMBL16550711
ZINC ZINC000064491763
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