Ketcher 11191512422D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    8.5740   -6.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -6.3039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741   -7.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740   -8.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740   -9.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -9.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741   -8.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -8.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740   -8.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008  -10.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231  -10.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765  -10.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -9.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -9.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -9.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923  -11.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944  -10.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743   -9.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -8.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -8.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -8.5281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0740   -7.1700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740  -10.6341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401   -5.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -5.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  4  1  1  0     0  0
  3  2  1  0     0  0
  5  4  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
  7  6  1  0     0  0
 21  6  1  0     0  0
  8  7  2  0     0  0
 25  7  1  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11 10  1  0     0  0
 24 11  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 16 13  1  0     0  0
 15 14  2  0     0  0
 18 14  1  0     0  0
 17 15  1  0     0  0
 20 15  1  0     0  0
 17 16  2  0     0  0
 23 16  1  0     0  0
 19 18  1  0     0  0
 20 19  2  0     0  0
 21 20  1  0     0  0
 22 21  2  0     0  0
 26  4  2  0     0  0
 27  4  2  0     0  0
M  END
> <ID>
CHEBI:90295

> <NAME>
PLX-4720

> <DEFINITION>
A pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E).

> <STAR>
3

> <SYNONYM>
PLX4720; PLX 4720; N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

> <IUPAC_NAME>
N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

> <FORMULA>
C17H14ClF2N3O3S

> <MASS>
413.828

> <MONOISOTOPIC_MASS>
413.04125

> <CHARGE>
0

> <SMILES>
C(CC)S(NC1=CC=C(C(=C1F)C(C=2C3=C(N=CC(=C3)Cl)NC2)=O)F)(=O)=O

> <INCHI>
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)

> <INCHIKEY>
YZDJQTHVDDOVHR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
918505-84-7

> <REAXYS_REGISTRY_NUMBER>
12833018

> <CHEMIDPLUS>
918505-84-7

> <LINCS_ACCESSION>
LSM-1049

> <PDBECHEM_ACCESSION>
324

> <PUBMED_CITATION>
20818433; 21088259; 21134546; 21355020; 21738740; 22858545; 22941213; 24735766; 25544599; 26347528; 26456124

$$$$