CASOPITANT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC A04AD13
UNII 3B03KPM27L

Structure

InChI Key XGGTZCKQRWXCHW-WMTVXVAQSA-N
Smiles CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChI
InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35F7N4O2
Molecular Weight 616.62
AlogP 6.65
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 47.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST 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
- - - 0.1259-0.3311 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.1259-0.3311 -

Target Conservation

Protein: Neurokinin 1 receptor
Description: Substance-P receptor
Organism : Homo sapiens
P25103 ENSG00000115353

Related Entries

Cross References

Resources Reference
ChEBI 135967
ChEMBL CHEMBL1672054
DrugBank DB06634
DrugCentral 4401
FDA SRS 3B03KPM27L
Guide to Pharmacology 5758
PharmGKB PA166129533
PubChem 9917021
SureChEMBL SCHEMBL425342
ZINC ZINC000042856596
CONTENTS