CASOPITANT

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A04AD13
UNII: 3B03KPM27L

Structure
InChI Key XGGTZCKQRWXCHW-WMTVXVAQSA-N
Smile 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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 47.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Neurokinin 1 receptor antagonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 9720-9860 - 4930 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- - - 0-0 -
Membrane receptor
- - - 0-0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Postoperative Nausea and Vomiting 3 D020250 ClinicalTrials
Nausea 3 D009325 ClinicalTrials
Vomiting 3 D014839 ClinicalTrials
Postoperative Nausea and Vomiting 3 D020250 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Sleep Initiation and Maintenance Disorders 2 D007319 ClinicalTrials
Urinary Bladder, Overactive 2 D053201 ClinicalTrials
Dyspepsia 2 D004415 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 414910-27-3
ChEBI 135967
ChEMBL CHEMBL1672054
DrugBank DB06634
DrugCentral 4401
FDA SRS 3B03KPM27L
Guide to Pharmacology 5758
PharmGKB PA166129533
PubChem 9917021
SureChEMBL SCHEMBL425342
ZINC ZINC000042856596
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