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Aprepitant

CAT: 0804-HY-10052-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10052-04Size:50 mg
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Description
Aprepitant (MK-0869) is a selective and high-affinity neurokinin 1 receptor antagonist with a Kd of 86 pM.
CAS Number
170729-80-3
Product Name Alternative
MK-0869; MK-869; L-754030
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Antibiotic; Bacterial; HIV; Neurokinin Receptor
Type
Reference compound
Related Pathways
Anti-infection; GPCR/G Protein; Neuronal Signaling
Applications
Cancer-programmed cell death
Field of Research
Neurological Disease; Endocrinology; Cancer
Assay Protocol
https://www.medchemexpress.com/Aprepitant.html
Purity
99.82
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C1NC(CN2[C@H]([C@@H](O[C@@H](C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C)OCC2)C4=CC=C(F)C=C4)=NN1
Molecular Formula
C23H21F7N4O3
Molecular Weight
534.43
Precautions
H302, H315, H319, H335
References & Citations
[1]Martinez AN, et al. Aprepitant limits in vivo neuroinflammatory responses in a rhesus model of Lyme neuroborreliosis. J Neuroinflammation. 2017 Feb 15;14 (1) :37.|[2]Bayati S, et al. Inhibition of tachykinin NK1 receptor using aprepitant induces apoptotic cell death and G1 arrest through Akt/p53 axis in pre-B acute lymphoblastic leukemia cells. Eur J Pharmacol. 2016 Nov 15;791:274-283.|[3]Mannangatti P, et al. Differential effects of aprepitant, a clinically used neurokinin-1 receptor antagonist on the expression of conditioned psychostimulant versus opioid reward. Psychopharmacology (Berl) . 2017 Feb;234 (4) :695-705.|[4]Barrett JS, et al. Pharmacologic rationale for the NK1R antagonist, aprepitant as adjunctive therapy in HIV. J Transl Med. 2016 May 26;14 (1) :148.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Aprepitant

Aprepitant is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, a peripheral nervous system drug, an antiemetic, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes.

CAS Number170729-80-3
PubChem CID135413536
IUPAC Name3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Molecular FormulaC23H21F7N4O3
Molecular Weight534.4
XLogP4.2
Topological Polar Surface Area75.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity810
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChIKey
ATALOFNDEOCMKK-OITMNORJSA-N
Chemical Structure
2D Structure
2D structure of Aprepitant
CAS: 170729-80-3
CID: 135413536
Formula: C23H21F7N4O3
MW: 534.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass534.15018768
Monoisotopic Mass534.15018768
Topological Polar Surface Area75.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity810
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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CatalogName
9531-10Aprepitant

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