SC-51322

HCID 9933831CAS 146032-79-3

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Grundinformationen

Standard-SMILES: O=C(CCSCc1ccco1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: CQBVTZDISUKDSX-UHFFFAOYSA-N
Summenformel: C22H20ClN3O4S
Durchschnittliche Molmasse: 457,9 g/mol
Monoisotopische Masse: 457,086305

Namen und Bezeichner

Bevorzugter Name: SC-51322
IUPAC: 3-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
Englischer Name: SC-51322
Summenformel: C22H20ClN3O4S
Molmasse: 457.93

Namen und Synonyme

SC-51322146032-79-3SC513223-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,5]benzoxazepine-5-carbohydrazide3-chloro-N'-(3-(furan-2-ylmethylsulfanyl)propanoyl)-6H-benzo(b)(1,5)benzoxazepine-5-carbohydrazideRefChem:181636SC 513228-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide3-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazideCQBVTZDISUKDSX-UHFFFAOYSA-NC22H20ClN3O4SCHEMBL358653

Weitere Namen anzeigen

SC-51322, EP1 receptor antagonist8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic Acid 2-[3-[(2-FuranylMethyl) thio]-1-oxopropyl]hydrazide8-Chloro-2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]-dibenz(Z)[b,f][1,4]oxazepine-10(11H)-carboxylicacidhydrazideDibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 8-chloro-, 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide

GTPL1924orb1704081SCHEMBL30108245BDBM85599DTXSID10433022GLXC-20434HMS3263N13Tox21_501186

Datenbank-Bezeichner

CAS: 146032-79-3
PubChem CID: 9933831
DTXSID: DTXSID10433022
ChEMBL: CHEMBL358653
EC Number: 662-647-0
Nikkaji: J732.239I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 109 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 31
Formalladung: 0
Komplexität: 628

Physikochemische Eigenschaften

Schmelzpunkt: 112 · 112-114°C
storage temp.: 4 °C · Store at +4°C
Löslichkeit: 10 mg/mL · DMSO: ≥10mg/mL
Aggregatzustand: powder
Farbe: white to off-white
InChI: 1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
InChIKey: CQBVTZDISUKDSX-UHFFFAOYSA-N
SMILES: Clc1ccc2Oc3ccccc3CN(C(=O)NNC(=O)CCSCc4ccco4)c2c1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

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

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: 6.1
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungThe prostaglandin E2 (PGE2) receptor (EP1) is involved in triggering PGE2-mediated pain as well as neuronal survival and growth. SC-51322 is a selective EP1 antagonist that inhibits PGE2 signaling in a guinea pig ileum muscle strip assay with a pA2 value of 8.1 and demonstrates analgesic activity in a mouse writhing assay with an ED50 value of 0.9 mg/kg. It is pharmacologically similar to SC-51089, but does not release hydrazine, a known carcinogen to rats, as does SC-51089. SC-51322 potentiates the vasorelaxation of human pulmonary vein induced by PGE2 with an EC50 value of 7.75 μM.

VerwendenA selective E-prostanoid receptor subtype 1 (EP1) receptor antagonist which shows antihypertensive effects.