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Home Other Building Blocks Av-412

Av-412

CAS No.:
451493-31-5
Catalog Number:
AG00DB4W
Molecular Formula:
C41H44ClFN6O7S2
Molecular Weight:
851.4055
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$207
- +
10mg
99%
1 week
United States
$307
- +
50mg
99%
1 week
United States
$807
- +
Product Description
Catalog Number:
AG00DB4W
Chemical Name:
Av-412
CAS Number:
451493-31-5
Molecular Formula:
C41H44ClFN6O7S2
Molecular Weight:
851.4055
MDL Number:
MFCD16038940
IUPAC Name:
N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C27H28ClFN6O.2C7H8O3S/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32);2*2-5H,1H3,(H,8,9,10)
InChI Key:
GTWJVFFZCKODEV-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F
UNII:
Z541VW0W40
Properties
Complexity:
1060  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
850.239g/mol
Formal Charge:
0
Heavy Atom Count:
58  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
851.406g/mol
Monoisotopic Mass:
850.239g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
199A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
Title Journal
Ubiquitination and downregulation of ErbB2 and estrogen receptor-alpha by kinase inhibitor MP-412 in human breast cancer cells. Journal of cellular biochemistry 20110901
Antitumor activity of a dual epidermal growth factor receptor and ErbB2 kinase inhibitor MP-412 (AV-412) in mouse xenograft models. Cancer science 20090801
Pharmacological characterization of MP-412 (AV-412), a dual epidermal growth factor receptor and ErbB2 tyrosine kinase inhibitor. Cancer science 20071201
Properties