NELIVAPTAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3TY57MQ4OA

Structure
InChI Key NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Vasopressin V1b receptor 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
- - - 1-59 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Anxiety 2 D001007 ClinicalTrials
Depressive Disorder 2 D003866 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL582857
DrugBank DB12643
EPA CompTox DTXSID7047358
FDA SRS 3TY57MQ4OA
Guide to Pharmacology 2202
PubChem 9895468
SureChEMBL SCHEMBL14517029
ZINC ZINC000042833251
CONTENTS