Esaxerenone

HCID 25052023

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Grundinformationen

CAS: 1632006-28-0
Standard-SMILES: Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
InChIKey: NOSNHVJANRODGR-UHFFFAOYSA-N
Summenformel: C22H21F3N2O4S
Durchschnittliche Molmasse: 466,5 g/mol
Monoisotopische Masse: 466,11741281

Überblick

Esaxerenone is under investigation in clinical trial NCT02722265 (Long-term Study of CS-3150 as Monotherapy or in Combination With Other Antihypertensive Drug in Japanese Patients With Essential Hypertension).

Namen und Bezeichner

Bevorzugter Name: Esaxerenone
IUPAC: 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
Englischer Name: Esaxerenone
Summenformel: C22H21F3N2O4S
Molmasse: 466.48

Namen und Synonyme

Esaxerenone1632006-28-0CS-3150XL-550N62TGJ04A1DTXSID6013368961H-Pyrrole-3-carboxamide, 1-(2-hydroxyethyl)-4-methyl-N-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-, (5S)-1-(2-hydroxyethyl)-N-(4-methanesulfonylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamideesaxerenonaesaxerenonum1-(2-hydroxyethyl)-N-(4-methanesulfonylphenyl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamideRefChem:921152

Weitere Namen anzeigen

cs3150CS-2614XL-550)RMA-8885G,100G,500GESAXERENONE WSEsaxerenone(CS-3150)CS-3150 (Esaxerenone

DTXCID601767198Esaxerenone [INN]1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide1-(2-hydroxyethyl)-4-methyl-N-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamideMFCD31630843UNII-N62TGJ04A1CHEMBL2181932(S)-1-(2-Hydroxyethyl)-4-methyl-N-[4-(methylsulfonyl)phenyl]-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

Datenbank-Bezeichner

CAS: 1632006-28-0
PubChem CID: 25052023
DTXSID: DTXSID601336896
ChEMBL: CHEMBL2181932
UNII: N62TGJ04A1
EC Number: 875-901-2
Nikkaji: J3.590.754H、J3.706.159J、J3.706.160C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 96,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 6
Schwere Atome: 32
Formalladung: 0
Komplexität: 747

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Cardiovascular system -> Cardiovascular system

Physikochemische Eigenschaften

Siedepunkt: 581.3 · 581.3±50.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
Löslichkeit: 100 · DMSO:100.0(Max Conc. mg/mL);214.37(Max Conc. mM)
pka: 12.76 · 12.76±0.70(Predicted)
Aggregatzustand: Solid
Farbe: White to light yellow
InChI: InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
InChIKey: NOSNHVJANRODGR-UHFFFAOYSA-N
SMILES: C(N1C=C(C(=O)NC2C=CC(S(=O)(=O)C)=CC=2)C(C)=C1C1C=CC=CC=1C(F)(F)F)CO