ethyl 2-[(2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate

• ChemBase ID: 154120
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: CCOC(=O)C(C)Oc1cccc2c1ccn(c2=O)CC(=O)Nc1ccc2c(c1)OCCO2
• Canonical SMILES: CCOC(=O)C(Oc1cccc2c1ccn(c2=O)CC(=O)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)14-22(27)25-16-7-8-20-21(13-16)32-12-11-31-20/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,25,27)
• InChIKey: KWMBIIQCLUIHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
• IUPAC Traditional name: ethyl 2-[(2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}-1-oxoisoquinolin-5-yl)oxy]propanoate
• Synonyms: 2-[2-[(2,3-Dihydrobenzo[1,4]dioxin-6-ylcarbamoyl)methyl]-1-oxo-1,2-dihydroisoquinolin-5-yloxy]propionic acid ethyl ester; SID7969543

Database IDs

• CAS Number: 868224-64-0
• MDL Number: MFCD04473853
• PubChem SID: 162248259
• PubChem CID: 4076092

CALCULATED PROPERTIES

• Acid pKa: 12.268377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3651018
• LogD (pH = 7.4): 2.3650959
• Log P: 2.3651018
• Molar Refractivity: 120.2112 cm^3
• Polarizability: 45.448376 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H24N2O7

DETAILS

Sigma Aldrich - S1323

Biochem/physiol Actions
SID7969543 is a SF-1 (or NR5A1) inhibitor. The Steroidogenic Factor 1 (SF-1, also known as NR5A1) is a transcription factor belonging to the nuclear receptor superfamily. It plays a central role in sex determination and the formation of steroidogenic tissues during development, and is involved in endocrine function throughout life. It has also been reported to have a potential role in obesity. It has also been observed that an increased concentration of SF-1 causes adrenocortical cell proliferation and cancer.