Marvin  09061314562D          

 35 38  0  0  0  0            999 V2000
   13.7237  -10.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4009  -10.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8598   -8.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6414   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9641   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5053   -9.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8278   -9.2591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6194  -11.1336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2648  -11.4113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940  -12.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0239  -13.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3511  -13.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8921  -15.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1105  -16.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7833  -15.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423  -14.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9244  -14.5997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0015  -17.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717  -17.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4128  -18.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2608  -18.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366  -19.0760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6776  -18.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543  -20.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6660  -17.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193  -20.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9310  -18.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2075  -19.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958  -18.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192  -20.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075  -17.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808  -19.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9192  -17.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4798  -10.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3409  -12.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 15 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 20 23  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 34  9  2  0  0  0  0
 35  9  2  0  0  0  0
M  END
> <ID>
CHEBI:75045

> <NAME>
dabrafenib

> <DEFINITION>
An organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma.

> <STAR>
3

> <IUPAC_NAME>
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

> <INN>
dabrafenib

> <FORMULA>
C23H20F3N5O2S2

> <MASS>
519.56200

> <MONOISOTOPIC_MASS>
519.10105

> <CHARGE>
0

> <SMILES>
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1

> <INCHI>
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)

> <INCHIKEY>
BFSMGDJOXZAERB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1195765-45-7

> <REAXYS_REGISTRY_NUMBER>
19689971

> <CHEMIDPLUS>
1195765-45-7

> <KEGG_DRUG_ACCESSION>
D10064

> <LINCS_ACCESSION>
LSM-6303

> <WIKIPEDIA_ACCESSION>
Dabrafenib

> <PUBMED_CITATION>
22981500; 23237741; 23249624; 23276366; 23290787; 23317446; 23403819; 23463215; 23470635; 23515890; 23537694; 23552670; 23608920; 23617957; 23621583; 23656699; 23709751; 23714462; 23795808; 23807941; 23833299; 23844038; 23846776; 23870055; 23881668

$$$$