PAVINETANT

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Synonyms
Status
Molecule Category Free-form
UNII 3U471ZVC5K

Structure

InChI Key QYTBBBAHNIWFOD-NRFANRHFSA-N
Smiles CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChI
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25N3O3S
Molecular Weight 459.57
AlogP 5.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 88.16
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 3 receptor antagonist ANTAGONIST PubMed Other
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) Neurokinin receptor
- 1.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.6 - - -

Target Conservation

Protein: Neurokinin 3 receptor
Description: Neuromedin-K receptor
Organism : Homo sapiens
P29371 ENSG00000169836

Cross References

Resources Reference
ChEBI 140478
ChEMBL CHEMBL3545233
DrugBank DB11692
FDA SRS 3U471ZVC5K
Guide to Pharmacology 5775
PubChem 23649245
SureChEMBL SCHEMBL3587478
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