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67200-34-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:154799 http://www.chembase.cn/molecule-154799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
9H-Indeno-[1,2-e]-[1,2,5]-oxadiazolo-[3,4-b]-pyrazin-9-one
SMER3
SMER3
CAS Number
67200-34-4
MDL Number
MFCD00451458
PubChem SID
162248937
PubChem CID
568763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 568763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.442966  LogD (pH = 7.4) 1.442966 
Log P 1.442966  Molar Refractivity 59.8763 cm3
Polarizability 22.181011 Å3 Polar Surface Area 81.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: ≥30 mg/mL expand Show data source
Apperance
yellow powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
E3 Ligase expand Show data source
Purity
≥98% (HPLC) expand Show data source
Salt Data
Free Base expand Show data source
Empirical Formula (Hill Notation)
C11H4N4O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S7826 external link
Biochem/physiol Actions
Small molecule enhancer of rapamycin (SMER); specific inhibitor of Ubiquitin E3 ligase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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