-
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
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
|
|
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
10.268023
|
H Acceptors
|
4
|
H Donor
|
1
|
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
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
I941805
|
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
PubMed
Google 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)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent