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612847-09-3 molecular structure
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1-{1-[(4-{6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 159604
Molecular Formular: C34H29N7O
Molecular Mass: 551.64036
Monoisotopic Mass: 551.24335858
SMILES and InChIs

SMILES:
c1c2c(cc3c1nc[nH]3)nc(c(n2)c1ccccc1)c1ccc(cc1)CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
Canonical SMILES:
O=c1[nH]c2c(n1C1CCN(CC1)Cc1ccc(cc1)c1nc3cc4[nH]cnc4cc3nc1c1ccccc1)cccc2
InChI:
InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
InChIKey:
BIWGYFZAEWGBAL-UHFFFAOYSA-N

Cite this record

CBID:159604 http://www.chembase.cn/molecule-159604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[(4-{6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
1-{1-[(4-{7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
Synonyms
1,3-Dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]guinoxalin-7-yl)phenyl]methyl]4-piperidinyl]-2H-benzimidazol-2-one
Akti-1/2
CAS Number
612847-09-3
PubChem SID
162253739
PubChem CID
10196499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A450300 external link Add to cart
PubChem 10196499 external link
Data Source Data ID Price
TRC
A450300 external link Add to cart Please log in.
Data Source Data ID
PubChem 10196499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.815595  H Acceptors
H Donor LogD (pH = 5.5) 3.1390772 
LogD (pH = 7.4) 5.1161075  Log P 5.6199303 
Molar Refractivity 163.0057 cm3 Polarizability 67.3554 Å3
Polar Surface Area 90.04 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
242-245°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A450300 external link
Allosteric Akt (PKB) inhibitors used in synergistic combination therapy for the treatment of cancer.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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