SAREDUTANT

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Synonyms
Status
Molecule Category Free-form
UNII 720U2QK8I5
EPA CompTox DTXSID00161923

Structure

InChI Key PGKXDIMONUAMFR-AREMUKBSSA-N
Smiles CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChI
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H35Cl2N3O2
Molecular Weight 552.55
AlogP 6.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 52.65
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 2 receptor antagonist ANTAGONIST PubMed PubMed PubMed 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) Neurokinin receptor
- 0.13-800 - 0.5-945 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 0.5 -
Cavia porcellus
- 208 - - 100-100
Cricetulus griseus
- - - 1.2 -
Homo sapiens
- - - 0.5 -
Oryctolagus cuniculus
- - 0.03311-0.05012 - -
Rattus norvegicus
- - - 0.5 -

Target Conservation

Protein: Neurokinin 2 receptor
Description: Substance-K receptor
Organism : Homo sapiens
P21452 ENSG00000075073

Cross References

Resources Reference
ChEMBL CHEMBL308148
DrugBank DB06660
FDA SRS 720U2QK8I5
Guide to Pharmacology 3481
PubChem 104974
SureChEMBL SCHEMBL185911
ZINC ZINC000003927605
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