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Netupitant

CAT: 0013-GTR19160435-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160435-05Size:50 mg
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Description
Netupitant is a selective neurokinin 1 (NK1) receptor antagonist with potential antiemetic activity. Netupitant competitively binds to and blocks the activity of the human substance P/NK1 receptors in the central nervous system (CNS), thereby inhibiting NK1-receptor binding of the endogenous tachykinin neuropeptide substance P (SP), which may result in the prevention of chemotherapy-induced nausea and vomiting (CINV) . (In Vitro) :Netupitant (CID-6451149) binds with high affinity the human NK1 receptor (pKi=9.0) with more than 1000 fold selectivity over the NK2 and NK3 (pKi=5.8 for both sites) .Netupitant (1, 10, 100 nM) concentration-dependently antagonizes the stimulatory effects of substance P (SP) showing insurmountable antagonism (pKB=8.87) in CHO NK1 cells. (In Vivo) :Netupitant (CID-6451149; 1-10 mg/kg; ip) dose-dependently inhibits SP-elicited the typical scratching, biting and licking response in mice. In gerbils, foot tapping behavior evoked by the intracerebroventricular injection of a NK1 agonist is dose-dependently counteracted by Netupitant given intraperitoneally (ID50 1.5mg/kg) or orally (ID50 0.5mg/kg) .Netupitant (0.1-3 mg/kg; i.v.) produces a concentration-dependent inhibition (mean pKB=9.24) of the responses to SP-methylester (SP-OMe) in the detrusor muscle. Netupitant decreases the frequency of reflex bladder contractions.
CAS Number
290297-26-6
Product Name Alternative
AGE94200 | AGE 94200 | Ro 67-3189 | Netupitant
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO : 23.2 mg/mL; 40.10 mM
Smiles
Cc1ccccc1c1cc (ncc1N (C) C (=O) C (C) (C) c1cc (cc (c1) C (F) (F) F) C (F) (F) F) N1CCN (CC1) C
Molecular Formula
C30H32F6N4O
Molecular Weight
578.59
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
2- (3,5-bis (trifluoromethyl) phenyl) -N,2-dimethyl-N- (6- (4-methylpiperazin-1-yl) -4- (o-tolyl) pyridin-3-yl) propanamide

Chemical Information

Netupitant

Netupitant is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a member of toluenes, a monocarboxylic acid amide, an organofluorine compound, an aminopyridine, a N-alkylpiperazine and a N-arylpiperazine.

CAS Number290297-26-6
PubChem CID6451149
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
Molecular FormulaC30H32F6N4O
Molecular Weight578.6
XLogP6.8
Topological Polar Surface Area39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity865
SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
InChI
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
InChIKey
WAXQNWCZJDTGBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Netupitant
CAS: 290297-26-6
CID: 6451149
Formula: C30H32F6N4O
MW: 578.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.6
XLogP36.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass578.24803063
Monoisotopic Mass578.24803063
Topological Polar Surface Area39.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5767189Netupitant metabolite Monohydroxy Netupitant
B6142-25Netupitant

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