NELIVAPTAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
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

Bioactivity

Mechanism of Action Action Reference
Vasopressin V1b receptor antagonist ANTAGONIST PubMed
Protein: Vasopressin V1b receptor
Description: Vasopressin V1b receptor
Organism : Homo sapiens
P47901 ENSG00000198049
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
- - - 1-59 -
Assay Description Organism Bioactivity Reference
Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter Homo sapiens 19.0 nM
Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter Homo sapiens 0.6 nM
Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter Rattus norvegicus 1.0 nM
Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter Homo sapiens 22.0 nM
Displacement of [3H]Arg8-vasopressin from human vasopressin V2 receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter Homo sapiens 325.0 nM
Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining None 58.88 nM
Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining None 58.88 nM
Antagonist activity at recombinant oxytocin receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining None 1.514 nM
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay Homo sapiens 0.6 nM
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay Rattus norvegicus 1.0 nM
Displacement of [3H]AVP from human vasopressin V1a receptor at 5 uM Homo sapiens 22.0 nM
Displacement of [3H]AVP from human vasopressin V2 receptor Homo sapiens 325.0 nM
Displacement of [3H]oxytocin from human oxytocin receptor Homo sapiens 19.0 nM
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting Homo sapiens 1.7 nM
Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting Homo sapiens 94.0 nM
Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting Homo sapiens 290.0 nM
Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting Homo sapiens 25.0 nM

Cross References

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