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1127442-87-8 molecular structure
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4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide

ChemBase ID: 172007
Molecular Formular: C25H19N3O3
Molecular Mass: 409.43666
Monoisotopic Mass: 409.14264148
SMILES and InChIs

SMILES:
C1=C[C@H]2[C@H]3[C@@H]([C@@H]1C2)C(=O)N(C3=O)c1ccc(cc1)C(=O)Nc1cccc2c1nccc2
Canonical SMILES:
O=C1N(c2ccc(cc2)C(=O)Nc2cccc3c2nccc3)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChI:
InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16?,17?,20-,21+
InChIKey:
ZGSXEXBYLJIOGF-BOPNQXPFSA-N

Cite this record

CBID:172007 http://www.chembase.cn/molecule-172007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
IUPAC Traditional name
iwr-1-exo
Synonyms
rel-4-[(3aR,4R,7S,7aS)-1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl]-N-8-quinolinylbenzamide
exo-IWR-1
CAS Number
1127442-87-8
PubChem SID
164227917
PubChem CID
1163034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I941805 external link Add to cart
PubChem 1163034 external link
Data Source Data ID Price
TRC
I941805 external link Add to cart Please log in.
Data Source Data ID
PubChem 1163034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.268023  H Acceptors
H Donor LogD (pH = 5.5) 2.9495554 
LogD (pH = 7.4) 2.9523058  Log P 2.9529083 
Molar Refractivity 116.7699 cm3 Polarizability 44.96253 Å3
Polar Surface Area 79.37 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 - I941805 external link
exo-IWR-1 is the enantiomer of IWR-1 (I941800). exo-IWR-1 is an SAR anticancer Wnt response inhibitor. Such compounds may be used in the treatment of Wnt protein signaling-related diseases and conditions such as cancer, degenerative diseases, type II diab

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lepourcelet, M., et al.: Cancer Cell, 5, 91 (2004)
  • • Barker, N., et al.: Nat. Rev. Drug Disc., 5, 997 (2004)
  • • Clevers, H., et al.: Cell, 127, 469 (2004)
  • • Jin, G., et al.: Bioorg. Med. Chem. Lett., 19, 606 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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