(R) -Casopitant

CAT: 0804-HY-14405B-01Size: 5 mgDry Ice: NoHazardous: No

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Description

(R) -Casopitant ((R) -GW679769) is the isomer of Casopitant. Casopitant is a NK (1) -receptor antagonist. Casopitant can be used for the research of chemotherapy-induced nausea and vomiting[1][2].

CAS Number

414910-26-2

Product Name Alternative

(R) -GW679769

UNSPSC

12352005

Target

Neurokinin Receptor

Type

Reference compound

Related Pathways

GPCR/G Protein; Neuronal Signaling

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/r-casopitant.html

Concentration

10mM

Purity

98.60

Solubility

DMSO : ≥ 50 mg/mL

Smiles

C[C@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N(C)C(N2[C@@H](C3=C(C=C(C=C3)F)C)C[C@H](N4CCN(CC4)C(C)=O)CC2)=O

Molecular Formula

C30H35F7N4O2

Molecular Weight

616.61

References & Citations

[1]Di Fabio, Romano, et al. Discovery and Biological Characterization of (2R,4S) -1'-Acetyl-N-{ (1R) -1-[3,5-bis (trifluoromethyl) phenyl]ethyl}-2- (4-fluoro-2-methylphenyl) -N-methyl-4,4'-bipiperidine-1-carboxamide as a New Potent and Selective Neurokinin 1 (NK1) Receptor Antagonist Clinical Candidate. Journal of Medicinal Chemistry (2011), 54 (4), 1071-1079. |[2]Christina Ruhlmann, 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

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

(R)-Casopitant

CAS Number	414910-26-2
PubChem CID	51003178
IUPAC Name	(2R,4R)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
Molecular Formula	C30H35F7N4O2
Molecular Weight	616.6
XLogP	5.3
Topological Polar Surface Area	47.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Heavy Atom Count	43
Formal Charge	0
Complexity	949

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-DSSGHVNRSA-N

Chemical Structure

2D Structure

CAS: 414910-26-2

CID: 51003178

Formula: C30H35F7N4O2

MW: 616.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	616.6
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	616.26482351
Monoisotopic Mass	616.26482351
Topological Polar Surface Area	47.1 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	949
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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Alternative Products

Catalog	Name
GTR19241019-01	Casopitant
sc-214670	Casopitant mesylate
GTR19213090-01	(R) -Casopitant
MBS5815094	(R)-Casopitant
MBS387614-01	GW679769 (Casopitant)
A13103-5	GW679769 (Casopitant) 5mg
A13103-50	GW679769 (Casopitant) 50mg
A13103-25	GW679769 (Casopitant) 25mg
A13103-10	GW679769 (Casopitant) 10mg

(R) -Casopitant

Chemical Information

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