200,000+ products from a single source!
sales@angenechem.com
Home > Indoles and Oxindole > 912999-49-6
912999-49-6 | (2,4-dihydroxy-5-isopropylphenyl)(5-((4-Methylpiperazin-1-yl)Methyl)isoindolin-2-yl)Methanone
CAS No: 912999-49-6 Catalog No: AG00GU12 MDL No:MFCD18633198
Product Description
Catalog Number:
AG00GU12
Chemical Name:
(2,4-dihydroxy-5-isopropylphenyl)(5-((4-Methylpiperazin-1-yl)Methyl)isoindolin-2-yl)Methanone
CAS Number:
912999-49-6
Molecular Formula:
C24H31N3O3
Molecular Weight:
409.5212
MDL Number:
MFCD18633198
IUPAC Name:
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
InChI:
InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
InChI Key:
IFRGXKKQHBVPCQ-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)Cc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O
UNII:
Q7Y33N57ZZ
Properties
Complexity:
592
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.237g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
409.53g/mol
Monoisotopic Mass:
409.237g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| The HSP90 inhibitor, AT13387, is effective against imatinib-sensitive and -resistant gastrointestinal stromal tumor models. | Molecular cancer therapeutics 20120801 |
| Wild-type EGFR is stabilized by direct interaction with HSP90 in cancer cells and tumors. | Neoplasia (New York, N.Y.) 20120801 |
| Initial testing (Stage 1) of AT13387, an HSP90 inhibitor, by the pediatric preclinical testing program. | Pediatric blood & cancer 20120715 |
| The heat shock protein 90 inhibitor, AT13387, displays a long duration of action in vitro and in vivo in non-small cell lung cancer. | Cancer science 20120301 |
| Advancing fragment binders to lead-like compounds using ligand and protein-based NMR spectroscopy. | Methods in enzymology 20110101 |
| Structural determination of three different series of compounds as Hsp90 inhibitors using 3D-QSAR modeling, molecular docking and molecular dynamics methods. | International journal of molecular sciences 20110101 |
| Discovery of (2,4-dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (AT13387), a novel inhibitor of the molecular chaperone Hsp90 by fragment based drug design. | Journal of medicinal chemistry 20100826 |
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.