Rolapitant

CAT: 0931-T3716-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T3716-01Size:1 mg

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CAS Number

552292-08-7

Target

Neurokinin receptor

Related Pathways

Neuroscience, GPCR/G Protein

Purity

0.9986

Bioactivity

Rolapitant (SCH619734) Hydrochloride is the hydrochloride salt form of rolapitant, an orally bioavailable, centrally-acting, selective, neurokinin 1 receptor (NK1-receptor) antagonist with potential antiemetic activity. Upon oral administration, rolapitant competitively binds to and blocks the activity of the NK1-receptor in the central nervous system, thereby inhibiting the binding of the endogenous ligand, substance P (SP) . This may prevent both SP-induced emesis and chemotherapy-induced nausea and vomiting (CINV) . The interaction of SP with the NK1-receptor plays a key role in the induction of nausea and vomiting caused by emetogenic cancer chemotherapy. Compared to other NK1-receptor antagonists, rolapitant has both a more rapid onset of action and a much longer half-life.

Smiles

[H][C@](C)(OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

Molecular Formula

C25H26F6N2O2

Molecular Weight

500.48

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Rolapitant

Rolapitant is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, a member of piperidines, an azaspiro compound, an organofluorine compound and a member of pyrrolidin-2-ones. It is a conjugate base of a rolapitant(1+).

CAS Number	552292-08-7
PubChem CID	10311306
IUPAC Name	(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
Molecular Formula	C25H26F6N2O2
Molecular Weight	500.5
XLogP	4.4
Topological Polar Surface Area	50.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	35
Formal Charge	0
Complexity	731

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4

InChI

InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1

InChIKey

FIVSJYGQAIEMOC-ZGNKEGEESA-N

Chemical Structure

2D Structure

CAS: 552292-08-7

CID: 10311306

Formula: C25H26F6N2O2

MW: 500.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	500.5
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	500.18984705
Monoisotopic Mass	500.18984705
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	731
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

Alternative Products

Catalog	Name
RM-R151200-01	Rolapitant
464807-01	Rolapitant Hydrochloride
BA5604-100	Rolapitant (Standard)
B5910-1	Rolapitant HCl

Rolapitant

Chemical Information

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