Pelubiprofen - CAS 69956-77-0

Name: Pelubiprofen
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB034025
Product Name:	Pelubiprofen
CAS:	69956-77-0
Synonyms:	(E)-2-[4-[(2-Oxocyclohexylidene)methyl]phenyl]propanoic Acid; (±)-p-[[(E)-2-Oxocyclohexylidene]methyl]hydratropic Acid; Benzeneacetic acid, α-methyl-4-[(E)-(2-oxocyclohexylidene)methyl]-; α-Methyl-4-[((E)-2-oxocyclohexylidene)methyl]benzeneacetic acid

Technical Data

IUPAC Name:	2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
Description:	Pelubiprofen, a member of the 2-arylpropionic acid family, is an orally active, non-steroidal anti-inflammatory and analgesic agent that has a relatively selective effect on COX-2 activity. It inhibits COX activity and TGF-β-activated kinase 1-IκB kinase β-NF-κB pathway.
Molecular Weight:	258.31
Molecular Formula:	C16H18O3
Canonical SMILES:	CC(C1=CC=C(C=C1)C=C2CCCCC2=O)C(=O)O
InChI:	InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+
InChI Key:	AUZUGWXLBGZUPP-GXDHUFHOSA-N
Boiling Point:	457.4±34.0°C (Predicted)
Purity:	≥95%
Density:	1.199±0.06 g/cm3 (Predicted)
LogP:	3.40120

Publication Number	Title	Priority Date
CN-113149826-A	Preparation process of pelubiprofen	20210408
WO-2021209892-A1	Pharmaceutical composition comprising benzimidazole derivative compound	20200413
CN-111039782-A	Crystal form of 2- [4- [ (E) - (2-ketocyclohexenyl) methyl ] phenyl ] propionic acid and preparation method thereof	20191226
CN-111153791-A	Preparation method of pelubiprofen with different particle sizes	20191226
WO-2021129651-A1	2-[4-[(e)-(2-ketocyclohexenyl)methyl]phenyl]propionic acid crystal form and preparation method therefor	20191226

PMID	Publication Date	Title	Journal
32020584	20200501	The IUPHAR Guide to Immunopharmacology: connecting immunology and pharmacology	Immunology
25403311	20141118	Comparison of the efficacy and safety profiles of a pelubiprofen versus celecoxib in patients with rheumatoid arthritis: a 6-week, multicenter, randomized, double-blind, phase III, non-inferiority clinical trial	BMC musculoskeletal disorders
21809372	20111201	Anti-inflammatory effect of pelubiprofen, 2-[4-(oxocyclohexylidenemethyl)-phenyl]propionic acid, mediated by dual suppression of COX activity and LPS-induced inflammatory gene expression via NF-κB inactivation	Journal of cellular biochemistry
18274955	20080301	Leukotriene B4 12-hydroxydehydrogenase/15-ketoprostaglandin Delta 13-reductase (LTB4 12-HD/PGR) responsible for the reduction of a double-bond of the alpha,beta-unsaturated ketone of an aryl propionic acid non-steroidal anti-inflammatory agent CS-670	Xenobiotica; the fate of foreign compounds in biological systems
8857182	19960101	Disposition of CS-670, a novel nonsteroidal anit-inflammatory drug, and its metabolites in healthy human volunteers	Chirality

Complexity:	376
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	258.125594432
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	258.125594432
Rotatable Bond Count:	3
Topological Polar Surface Area:	54.4
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3