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Casopitant (mesylate)

CAT: 0804-HY-14405A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14405A-01Size:5 mg
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Description
Casopitant mesylate (GW679769B) is a potent, selective, brain permeable and orally active neurokinin 1 (NK1) receptor antagonist. Casopitant mesylate is a second in the class of antiemetics that acts to antagonise the emetogenic effect of Substance P. Casopitant mesylate is also a substrate and a weak-to-moderate inhibitor of CYP3A4. Casopitant mesylate can be used for chemotherapy-induced nausea and vomiting (CINV) and postoperative nausea and vomiting (PONV)[2].
CAS Number
414910-30-8
Product Name Alternative
GW679769B
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Cytochrome P450; Neurokinin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease; Cancer
Assay Protocol
https://www.medchemexpress.com/casopitant-mesylate.html
Purity
99.83
Solubility
DMSO : 33.33 mg/mL (ultrasonic; warming; heat to 60°C)
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.CS(=O)(O)=O
Molecular Formula
C31H39F7N4O5S
Molecular Weight
712.72
Precautions
H302, H315, H319, H335
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.|[2]Minthorn E, et al. Pharmacokinetics and brain penetration of casopitant, a potent and selective neurokinin-1 receptor antagonist, in the ferret. Drug Metab Dispos. 2008 Sep;36 (9) :1846-52.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 3
Isoform
CYP3; NK1R

Chemical Information

Casopitant Mesylate

Casopitant Mesylate is the mesylate salt of a centrally-acting neurokinin 1 (NK1) receptor antagonist with antidepressant and antiemetic activities. Casopitant competitively binds to and blocks the activity of the NK-receptor, thereby inhibiting NK1-receptor binding of the endogenous tachykinin neuropeptide substance P (SP), which may result in antiemetic effects. SP is found in neurons of vagal afferent fibers innervating the brain-stem nucleus tractus solitarii and the area postrema, which contains the chemoreceptor trigger zone (CTZ), and may be elevated in response to chemotherapy. The NK-receptor is a G-protein receptor coupled to the inositol phosphate signal-transduction pathway and is found in both the nucleus tractus solitarii and the area postrema.

CAS Number414910-30-8
PubChem CID11686295
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;methanesulfonic acid
Molecular FormulaC31H39F7N4O5S
Molecular Weight712.7
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count48
Formal Charge0
Complexity1040
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.CS(=O)(=O)O
InChI
InChI=1S/C30H35F7N4O2.CH4O3S/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;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1
InChIKey
YRFKYVWDPCOSTE-REWBLLDVSA-N
Chemical Structure
2D Structure
2D structure of Casopitant Mesylate
CAS: 414910-30-8
CID: 11686295
Formula: C31H39F7N4O5S
MW: 712.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass712.25293867
Monoisotopic Mass712.25293867
Topological Polar Surface Area110 Ų
Heavy Atom Count48
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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