BEFETUPITANT

Details

Stereochemistry	ACHIRAL
Molecular Formula	C29H29F6N3O2
Molecular Weight	565.5499
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C2=CN=C(C=C2C3=CC=CC=C3C)N4CCOCC4

InChI

InChIKey=ZGNPLCMMVKCTHM-UHFFFAOYSA-N

InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3

HIDE SMILES / InChI

Molecular Formula	C29H29F6N3O2
Molecular Weight	565.5499
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/16332435 | https://www.ncbi.nlm.nih.gov/pubmed/25228541

Befetupitant (Ro67-5930) is a high-affinity, competitive, tachykinin 1 receptor (NK1R) antagonist that was initially invented by Hoffmann-La Roche as a potential antiemetic drug. These studies were discontinued, because of the clinical trials with the more suitable drug, netupitant. Befetupitant was also investigated for topical application to reduced corneal neovascularization in the alkali burn model. However, the drug was toxic and was not tested in the suture model.

CNS Activity

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Neurokinin 1 receptor 35 Target ID: CHEMBL249 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25228541	Antagonist 2778		1.0 nM [Ki]

PubMed

Title	Date	PubMed
Design and synthesis of a novel, achiral class of highly potent and selective, orally active neurokinin-1 receptor antagonists.	2006 Mar 1	16332435

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:29:43 UTC 2023` Edited by `admin` on `Fri Dec 15 15:29:43 UTC 2023`
Record UNII	RSH7NDI7MI
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BEFETUPITANT

Official Name

English

befetupitant [INN]

Common Name

English

RO-675930

Code

English

BEFETUPITANT [USAN]

Common Name

English

RO-67-5930

Code

English

2-(3,5-Bis(trifluoromethyl)phenyl)-N-[4-[2-methylphenyl]-6-(morpholin-4-yl)pyridin-3-yl]-N-methylisobutyramide

Systematic Name

English

RO 67-5930

Code

English

Classification Tree Code System Code

NCI_THESAURUS

C265