Aprepitant

CAT: 0804-HY-10052-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-10052-05Size:100 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 Number	170729-80-3
PubChem CID	135413536
IUPAC Name	3-[[(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 Formula	C23H21F7N4O3
Molecular Weight	534.4
XLogP	4.2
Topological Polar Surface Area	75.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	810

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

CAS: 170729-80-3

CID: 135413536

Formula: C23H21F7N4O3

MW: 534.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	534.4
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	534.15018768
Monoisotopic Mass	534.15018768
Topological Polar Surface Area	75.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	810
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Aprepitant

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