NELIVAPTAN

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Synonyms
Status
Molecule Category Free-form
UNII 3TY57MQ4OA
EPA CompTox DTXSID7047358

Structure

InChI Key NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Smiles COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChI
InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32ClN3O8S
Molecular Weight 630.12
AlogP 2.87
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 125.92
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Mechanism of Action Action Reference
Vasopressin V1b 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
- - - 0.6-325 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.6-325 -
Rattus norvegicus
- - - 1-1 -

Target Conservation

Protein: Vasopressin V1b receptor
Description: Vasopressin V1b receptor
Organism : Homo sapiens
P47901 ENSG00000198049

Cross References

Resources Reference
ChEMBL CHEMBL582857
DrugBank DB12643
FDA SRS 3TY57MQ4OA
Guide to Pharmacology 2202
PubChem 9895468
SureChEMBL SCHEMBL14517029
ZINC ZINC000042833251
CONTENTS