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Casopitant

CAT: 0804-HY-14405Size: 1 EachDry Ice: NoHazardous: No
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Description
Casopitant (GW679769) is a potent, selective, brain-penetrant and orally active neurokinin 1 (NK1) receptor antagonist. Casopitant antagonizes the emetic effects of Substance P. Casopitant is also a substrate and weak to moderate inhibitor of CYP3A4. Casopitant is indicated for chemotherapy-induced nausea and vomiting (CINV) and postoperative nausea and vomiting (PONV).
CAS Number
414910-27-3
Product Name Alternative
GW679769
UNSPSC
12352005
Hazard Statement
H315-H319-H335
Target
Cytochrome P450; Neurokinin Receptor
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Smiles
O=C(N1[C@@H](C2=CC=C(F)C=C2C)C[C@@H](N3CCN(C(C)=O)CC3)CC1)N([C@@H](C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)C)C
Molecular Formula
C30H35F7N4O2
Molecular Weight
616.61
Precautions
P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362-P403+P233-P405-P501
References & Citations
[1]Ruhlmann C, et al. Casopitant: a novel NK (1) -receptor antagonist in the prevention of chemotherapy-induced nausea and vomiting. Ther Clin Risk Manag. 2009 Apr;5 (2) :375-84.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 3

Chemical Information

Casopitant

Casopitant is a member of piperidines.

CAS Number414910-27-3
PubChem CID9917021
IUPAC Name(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
Molecular FormulaC30H35F7N4O2
Molecular Weight616.6
XLogP5.3
Topological Polar Surface Area47.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count43
Formal Charge0
Complexity949
SMILES
CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C
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
InChIKey
XGGTZCKQRWXCHW-WMTVXVAQSA-N
Chemical Structure
2D Structure
2D structure of Casopitant
CAS: 414910-27-3
CID: 9917021
Formula: C30H35F7N4O2
MW: 616.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.6
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass616.26482351
Monoisotopic Mass616.26482351
Topological Polar Surface Area47.1 Ų
Heavy Atom Count43
Formal Charge0
Complexity949
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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