UCSF

ZINC00000435

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 18 Yes

Popular Name: Loxoprofen sodium Loxoprofen sodium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 68767-14-6 , 80382-23-6 , [68767-14-6] , [80382-23-6]

Other Names:

(+-)-((2-oxocyclopentyl)methyl)hydratropic acid

(+-)-p-((2-Oxocyclopentyl)methyl)hydratropic acid; 156-S; 2-(4-((2-oxocyclopentyl)methyl)phenyl)propionic acid; 2-OCPPP; C15H18O3; CS 600; CS-600; LS-176693; Loxoprofen [INN]; Loxoprofene [French]; Loxoprofeno [Spanish]; Loxoprofenum [Latin]; loxoprofen

profen

2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid

2-[4-(2-Oxo-cyclopentylmethyl)-phen; yl]-propionic acid

2-[4-(2-Oxo-cyclopentylmethyl)-phenyl]-propionic acid

2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate

68767-14-6; D08149; Loxoprofen (INN)

80382-23-6; D01709; Lorfenamin (TN); Loxonin (TN); Loxoprofen sodium hydrate (JP16)

alpha-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid

Benzeneacetic acid, alpha-methyl-4-((2-oxocyclopentyl)methyl)-, sodium salt, dihydrate; C15H17O3.2H2O.Na; CS-600; LS-28941; Loxoprofen sodium dihydrate; Loxoprofen sodium salt; Sodium 2-(4-(2-oxocyclopentylmethyl)phenyl)propionate dihydrate; alpha-Methyl-

CPD000469165; LOXOPROFEN SODIUM

CPD000469165; LOXOPROFEN SODIUM; SAM001246594

CPD000469165; SAM001246594; sodium loxoprofen

CS-600

CS-600G

DNC011270

INN); Loxoprofen Sodium (JAN)

Loxonin

Loxoprofen

Loxoprofen (high-melting polymorph)

Loxoprofen (INN

Loxoprofen (MI

Loxoprofen Na

Loxoprofen sodium hydrate

Loxoprofen, 98.5%+

Loxoprofen; Loxoprofen sodium dihydrate; Sodium 2-(4-(2-oxocyclopentylmethyl)phenyl)propionate dihydrate; alpha-Methyl-4-((2-oxocyclopentyl)methyl)benzeneacetate sodium salt dihydrate

loxoprofen; loxoprofene; loxoprofeno; loxoprofenum

LP-X

LX-A

MFCD00864331

MFCD00941425

MI); Loxoprofen Sodium (JAN)

NA

QA-1271

Sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 9.51 -57.39 0 3 -1 57 245.298 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
biological_use Analgesic IBScreen Bioactives
Indications analgesic, NSAID KeyOrganics Bioactives
biological_use Analgesic IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01595l; 1 Sodium NIH Clinical Collection via PubChem
mechanism Non-selective cyclooxygenase inhibitor IBScreen Bioactives IBScreen Bioactives
biological_use Non-steroidal antiinflammatory agent IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01595l; SALT: 1 Sodium NIH Clinical Collection via PubChem
mechanism Works by reducing the synthesis of prostaglandins from arachidonic acid IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6500 0.40 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 6500 0.40 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 10000 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )