Home Indole and Oxindoles 912999-49-6
912999-49-6,MFCD18633198
Catalog No.:AA00GTYA

912999-49-6 | (2,4-dihydroxy-5-isopropylphenyl)(5-((4-Methylpiperazin-1-yl)Methyl)isoindolin-2-yl)Methanone

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1mg
≥98%
in stock  
$63.00   $44.00
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5mg
98%
in stock  
$74.00   $52.00
- +
100mg
98%
in stock  
$1,386.00   $970.00
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250mg
98%
in stock  
$3,049.00   $2,134.00
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  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA00GTYA
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
SMILES:
CN1CCN(CC1)Cc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O
Properties
Computed Properties
 
Complexity:
592  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Rotatable Bond Count:
4  
XLogP3:
3.1  

Literature

Title: The HSP90 inhibitor, AT13387, is effective against imatinib-sensitive and -resistant gastrointestinal stromal tumor models.

Journal: Molecular cancer therapeutics 20120801

Title: Wild-type EGFR is stabilized by direct interaction with HSP90 in cancer cells and tumors.

Journal: Neoplasia (New York, N.Y.) 20120801

Title: Initial testing (Stage 1) of AT13387, an HSP90 inhibitor, by the pediatric preclinical testing program.

Journal: Pediatric blood & cancer 20120715

Title: The heat shock protein 90 inhibitor, AT13387, displays a long duration of action in vitro and in vivo in non-small cell lung cancer.

Journal: Cancer science 20120301

Title: Advancing fragment binders to lead-like compounds using ligand and protein-based NMR spectroscopy.

Journal: Methods in enzymology 20110101

Title: Structural determination of three different series of compounds as Hsp90 inhibitors using 3D-QSAR modeling, molecular docking and molecular dynamics methods.

Journal: International journal of molecular sciences 20110101

Title: 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: Journal of medicinal chemistry 20100826

Title: Woodhead AJ, et al. Discovery of (2,4-dihydroxy-5-isopropylphenyl)--(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-ylmethanone (AT13387), a novel inhibitor of the molecular chaperone Hsp90 by fragment based drug design. J Med Chem. 2010 Aug 26;53(16):5956-69.

Title: Kang MH, et al. Initial testing (Stage 1) of AT13387, an HSP90 inhibitor, by the pediatric preclinical testing program. Pediatr Blood Cancer. 2012 Jul 15;59(1):185-8.

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Tags:912999-49-6 Molecular Formula|912999-49-6 MDL|912999-49-6 SMILES|912999-49-6 (2,4-dihydroxy-5-isopropylphenyl)(5-((4-Methylpiperazin-1-yl)Methyl)isoindolin-2-yl)Methanone