13-oxa-10,12,14,16-tetraazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one

• ChemBase ID: 154799
• Molecular Formular: C11H4N4O2
• Molecular Mass: 224.17506
• Monoisotopic Mass: 224.03342539
• SMILES: c1ccc2c(c1)c1c(nc3c(n1)non3)C2=O
• Canonical SMILES: O=C1c2ccccc2c2c1nc1nonc1n2
• InChI: InChI=1S/C11H4N4O2/c16-9-6-4-2-1-3-5(6)7-8(9)13-11-10(12-7)14-17-15-11/h1-4H
• InChIKey: SFSSAKVWCKFRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxa-10,12,14,16-tetraazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one
• IUPAC Traditional name: 13-oxa-10,12,14,16-tetraazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one
• Synonyms: 9H-Indeno-[1,2-e]-[1,2,5]-oxadiazolo-[3,4-b]-pyrazin-9-one; SMER3; SMER3

Database IDs

• CAS Number: 67200-34-4
• MDL Number: MFCD00451458
• PubChem SID: 162248937
• PubChem CID: 568763

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.442966
• LogD (pH = 7.4): 1.442966
• Log P: 1.442966
• Molar Refractivity: 59.8763 cm^3
• Polarizability: 22.181011 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥30 mg/mL
• Apperance: yellow powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: E3 Ligase

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C11H4N4O2

DETAILS

Sigma Aldrich - S7826

Biochem/physiol Actions
Small molecule enhancer of rapamycin (SMER); specific inhibitor of Ubiquitin E3 ligase.