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AC480

CAS No.:
714971-09-2
Catalog Number:
AG00FBZJ
Molecular Formula:
C27H27FN8O3
Molecular Weight:
530.5535
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
10mg
>98.0%(HPLC)
1 week
United States
$327
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Product Description
Catalog Number:
AG00FBZJ
Chemical Name:
AC480
CAS Number:
714971-09-2
Molecular Formula:
C27H27FN8O3
Molecular Weight:
530.5535
MDL Number:
MFCD10565678
IUPAC Name:
[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
InChI:
InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
InChI Key:
LUJZZYWHBDHDQX-QFIPXVFZSA-N
SMILES:
O=C(Nc1cn2c(c1C)c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccc(c1)F)OC[C@@H]1COCCN1
UNII:
2252724U5N
Properties
Complexity:
828  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
530.219g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
530.564g/mol
Monoisotopic Mass:
530.219g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Phase I safety, pharmacokinetic and pharmacodynamic trial of BMS-599626 (AC480), an oral pan-HER receptor tyrosine kinase inhibitor, in patients with advanced solid tumors. Annals of oncology : official journal of the European Society for Medical Oncology 20120201
AC480, formerly BMS-599626, a pan Her inhibitor, enhances radiosensitivity and radioresponse of head and neck squamous cell carcinoma cells in vitro and in vivo. Investigational new drugs 20110801
Novel pyrrolo[2,1-f][1,2,4]triazin-4-amines: Dual inhibitors of EGFR and HER2 protein tyrosine kinases. Bioorganic & medicinal chemistry letters 20110115
Discovery and preclinical evaluation of [4-[[1-(3-fluorophenyl)methyl]-1H-indazol-5-ylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamic acid, (3S)-3-morpholinylmethyl ester (BMS-599626), a selective and orally efficacious inhibitor of human epidermal growth factor receptor 1 and 2 kinases. Journal of medicinal chemistry 20091112
Properties