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154447-35-5 molecular structure
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2-(morpholin-4-yl)-4H-benzo[h]chromen-4-one

ChemBase ID: 155013
Molecular Formular: C17H15NO3
Molecular Mass: 281.3059
Monoisotopic Mass: 281.10519335
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2oc(cc1=O)N1CCOCC1
Canonical SMILES:
O=c1cc(oc2c1ccc1c2cccc1)N1CCOCC1
InChI:
InChI=1S/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChIKey:
KKTZALUTXUZPSN-UHFFFAOYSA-N

Cite this record

CBID:155013 http://www.chembase.cn/molecule-155013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(morpholin-4-yl)-4H-benzo[h]chromen-4-one
IUPAC Traditional name
2-(morpholin-4-yl)benzo[h]chromen-4-one
Synonyms
2-(Morpholin-4-yl)-benzo[h]chromen-4-one
NU7026
NU7026
CAS Number
154447-35-5
MDL Number
MFCD06798345
PubChem SID
162249151
PubChem CID
9860529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9860529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.918578  H Acceptors
H Donor LogD (pH = 5.5) 2.754886 
LogD (pH = 7.4) 2.754886  Log P 2.754886 
Molar Refractivity 89.8181 cm3 Polarizability 31.58543 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble3 mg/mL at 60 °C expand Show data source
H2O: insoluble expand Show data source
Apperance
tan solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
DNA-PK expand Show data source
Purity
≥98% (HPLC) expand Show data source
Salt Data
Free Base expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C17H15NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N1537 external link
Application
Potent, ATP-competitive. IC50 = 0.23 μM. Selectivity over other PI3K-related kinases (IC50 = 13 μM for PI3K and >100 μM for ATM and ATR).
Biochem/physiol Actions
Cell permeable, small molecule benzochromenone inhibitor of DNA-PK (DNA dependent protein kinase).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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