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634151-16-9 molecular structure
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4-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(methylamino)-5H,6H-imidazo[4,5-d]azepin-5-one

ChemBase ID: 164008
Molecular Formular: C16H14Br2N4O2
Molecular Mass: 454.11596
Monoisotopic Mass: 451.94834971
SMILES and InChIs

SMILES:
c12c(c(c(=O)[nH]cc1)Cc1cc(c(c(c1)Br)OC)Br)nc(n2)NC
Canonical SMILES:
CNc1nc2c(n1)c(Cc1cc(Br)c(c(c1)Br)OC)c(=O)[nH]cc2
InChI:
InChI=1S/C16H14Br2N4O2/c1-19-16-21-12-3-4-20-15(23)9(13(12)22-16)5-8-6-10(17)14(24-2)11(18)7-8/h3-4,6-7H,5H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKey:
UCJCVNFPNDGXHS-UHFFFAOYSA-N

Cite this record

CBID:164008 http://www.chembase.cn/molecule-164008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(methylamino)-5H,6H-imidazo[4,5-d]azepin-5-one
IUPAC Traditional name
4-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(methylamino)-6H-imidazo[4,5-d]azepin-5-one
Synonyms
4-[(3,5-Dibromo-4-methoxyphenyl)methyl]-2-(methylamino)imidazo[4,5-d]azepin-5(6H)-one
Ceratamine B
CAS Number
634151-16-9
PubChem SID
162258143
PubChem CID
11201846

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C265510 external link Add to cart
PubChem 11201846 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 11201846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.456507  H Acceptors
H Donor LogD (pH = 5.5) 0.49655172 
LogD (pH = 7.4) 1.896356  Log P 2.7177818 
Molar Refractivity 99.8593 cm3 Polarizability 37.090775 Å3
Polar Surface Area 75.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C265510 external link
An antimitotic heterocyclic alkaloid isolated from the marine sponge Pseudoceratina sp. collected in Papua New Guinea.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Anderson, H., et al.: Cancer Chemother. Pharmacol., 39, 223 (1997)
  • • Roberge, M., et al.: Cancer Res., 60, 5052 (1997)
  • • Kavallaris, M., et al.: Drug Resist. Update, 4, 392 (1997)
  • • Rundle, N., et al.: J. Biol. Chem., 276, 48231 (1997)
  • • Nieman, J., et al.: J
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PATENTS

PATENTS

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INTERNET

INTERNET

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