Pranoprofen

HCID 4888CAS 52549-17-4

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Grundinformationen

Standard-SMILES: CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Summenformel: C15H13NO3
Durchschnittliche Molmasse: 255,27 g/mol
Monoisotopische Masse: 255,08954328

Überblick

Pranoprofen is a pyridochromene.

Namen und Bezeichner

Bevorzugter Name: Pranoprofen
IUPAC: 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid
Englischer Name: Pranoprofen
Summenformel: C15H13NO3
Molmasse: 255.27

Namen und Synonyme

pranoprofen52549-17-4pyranoprofenPranoprofenoPranoprofenePranoprofenumElicapricDTXSID1023497NSC-7598322R7O1ET613DTXCID603497alpha-Methyl-5H-(1)benzopyrano(2,3-b)pyridine-7-acetic acid

Weitere Namen anzeigen

Y 8004CesflanOftalarPralofenPraprofenranoprofen

(+-)-PranoprofenRefChem:868380S01BC09(2RS)-2-(10H-9-Oxa-1-azaanthracen-6-yl)propanoic acidNiflan2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acidY-80042-(5H-[1]-Benzopyrano[2,3-b]pyridin-7-yl)propionic Acid

Datenbank-Bezeichner

CAS: 52549-17-4
PubChem CID: 4888
DTXSID: DTXSID1023497
ChEMBL: CHEMBL367463
ChEBI: CHEBI:32040
UNII: 2R7O1ET613
EC Number: 682-035-7
Nikkaji: J9.293B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 59,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 19
Formalladung: 0
Komplexität: 346

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-183°
Siedepunkt: 398.5 °C · 398.5°C (rough estimate)
Dichte: 1.1654 · 1.1654 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 4.27 · 4.27±0.10(Predicted)
Aggregatzustand: powder
Farbe: white to beige
InChI: InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
SMILES: C(C1C=CC2OC3=NC=CC=C3CC=2C=1)(C)C(=O)O
CAS Datenbank: 52549 · 52549-17-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Toxikologische Informationen

Drug Induced Liver Injury · 4 Einträge

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Pranoprofen

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Sicherheitsdaten

wgk: WGK 1
ridadr: UN 2811 6.1 / PGIII
RTECS-Nr.: DJ3100950
Toxizität: LD50 in male mice, rats (mg/kg): 447.3, 87.3 orally (Edanaga)
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 3 Einträge

S01BC09

S - Sensory organs

QS - Sensory organs

Mechanism of ActionPranoprofen is a cyclo-oxygenase inhibitor.

MeSH Pharmacological Classification · 2 Einträge

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Agents that increase uric acid excretion by the kidney (URICOSURIC AGENTS), decrease uric acid production (antihyperuricemics), or alleviate the pain and inflammation of acute attacks of gout.

Cellular LocationsMembrane