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Entrectinib

CAS No.:
1108743-60-7
Catalog Number:
AG0039T4
Molecular Formula:
C31H34F2N6O2
Molecular Weight:
560.6375
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$96
- +
5mg
99%
1 week
United States
$140
- +
10mg
99%
1 week
United States
$182
- +
50mg
99%
1 week
United States
$321
- +
100mg
99%
1 week
United States
$515
- +
Product Description
Catalog Number:
AG0039T4
Chemical Name:
Entrectinib
CAS Number:
1108743-60-7
Molecular Formula:
C31H34F2N6O2
Molecular Weight:
560.6375
MDL Number:
MFCD28129099
IUPAC Name:
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
InChI:
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
InChI Key:
HAYYBYPASCDWEQ-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1ccc(c(c1)NC1CCOCC1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(F)cc(c1)F
UNII:
L5ORF0AN1I
Properties
Complexity:
847  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
560.271g/mol
Formal Charge:
0
Heavy Atom Count:
41  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
560.65g/mol
Monoisotopic Mass:
560.271g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
85.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7  
Literature
Title Journal
Durable Clinical Response to Entrectinib in NTRK1-Rearranged Non-Small Cell Lung Cancer. Journal of thoracic oncology : official publication of the International Association for the Study of Lung Cancer 20151201
Activity of second-generation ALK inhibitors against crizotinib-resistant mutants in an NPM-ALK model compared to EML4-ALK. Cancer medicine 20150701
Entrectinib: a potent new TRK, ROS1, and ALK inhibitor. Expert opinion on investigational drugs 20150101
ALK inhibitors in non-small cell lung cancer: crizotinib and beyond. Clinical advances in hematology & oncology : H&O 20140701
Properties