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109826-27-9 molecular structure
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1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one; but-2-enedioic acid

ChemBase ID: 154966
Molecular Formular: C30H32N4O6
Molecular Mass: 544.59828
Monoisotopic Mass: 544.23218476
SMILES and InChIs

SMILES:
CC1(c2cccn2c2ccccc2CO1)CN1CCC(CC1)n1c2ccccc2[nH]c1=O.C(=C\C(=O)O)/C(=O)O
Canonical SMILES:
O=c1[nH]c2c(n1C1CCN(CC1)CC1(C)OCc3c(n4c1ccc4)cccc3)cccc2.OC(=O)/C=C/C(=O)O
InChI:
InChI=1S/C26H28N4O2.C4H4O4/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31;5-3(6)1-2-4(7)8/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31);1-2H,(H,5,6)(H,7,8)
InChIKey:
NGODOSILXOFQPH-UHFFFAOYSA-N

Cite this record

CBID:154966 http://www.chembase.cn/molecule-154966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one; but-2-enedioic acid
IUPAC Traditional name
1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one; butenedioic acid
Synonyms
1,3-Dihydro-1-[1-[(4-methyl-4H,6H-pyrrolo[1,2-a][4,1]- benzoxazepin-4-yl)methyl]-4-piperidinyl]-2H-benzimidazol-2-one maleate
CGS9343B
KW-5617
Zaldaride maleate
CGS-9343B
CAS Number
109826-27-9
MDL Number
MFCD04113002
PubChem SID
162249104
PubChem CID
14171586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C1619 external link Add to cart Please log in.
Data Source Data ID
PubChem 14171586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.898577  H Acceptors
H Donor LogD (pH = 5.5) 1.1830828 
LogD (pH = 7.4) 2.9382784  Log P 3.5179 
Molar Refractivity 136.7108 cm3 Polarizability 48.670113 Å3
Polar Surface Area 49.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C26H28N4O2 · C4H4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C1619 external link
Biochem/physiol Actions
CGS-9343B is a selective calmodulin antagonist with minimal protein kinase C or antidopaminergic activity. CGS-9343B is a potent inhibitor of calmodulin-activated (Type I) phosphodiesterase activity with IC50 in the nanomolar range.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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