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1454846-35-5 | 2H-4,8-Methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, 7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-, (10R)-
CAS No: 1454846-35-5 Catalog No: AG001D3G MDL No:MFCD28144520
Product Description
Catalog Number:
AG001D3G
Chemical Name:
2H-4,8-Methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, 7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-, (10R)-
CAS Number:
1454846-35-5
Molecular Formula:
C21H19FN6O2
Molecular Weight:
406.4130
MDL Number:
MFCD28144520
IUPAC Name:
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
InChI:
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
InChI Key:
IIXWYSCJSQVBQM-LLVKDONJSA-N
SMILES:
N#Cc1n(C)nc2c1c1cnc(c(c1)O[C@H](C)c1c(C(=O)N(C2)C)ccc(c1)F)N
UNII:
OSP71S83EU
Properties
Complexity:
700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
406.155g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
406.421g/mol
Monoisotopic Mass:
406.155g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Tackling ALK in non-small cell lung cancer: the role of novel inhibitors. | Translational lung cancer research 20160601 |
| Resistance: Crizotinib makes a comeback. | Nature reviews. Cancer 20160201 |
| Resensitization to Crizotinib by the Lorlatinib ALK Resistance Mutation L1198F. | The New England journal of medicine 20160107 |
| PF-06463922 is a potent and selective next-generation ROS1/ALK inhibitor capable of blocking crizotinib-resistant ROS1 mutations. | Proceedings of the National Academy of Sciences of the United States of America 20150317 |
| Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations. | Journal of medicinal chemistry 20140612 |
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