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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:54:55 UTC

Update Date

2021-09-24 20:54:55 UTC

HMDB ID

HMDB0304887

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Encorafenib

Description

Encorafenib belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Encorafenib is a drug which is used in combination with [binimetinib] in metastatic melanoma with a braf v600e or v600k mutation, as detected by an fda-approved test [l3335]. Based on a literature review very few articles have been published on Encorafenib.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652310201622422D          

 36 38  0  0  1  0            999 V2000
   -1.9354   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    0.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    1.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0304887
     RDKit          3D
Encorafenib
 63 65  0  0  0  0  0  0  0  0999 V2000
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   -2.6021   -6.0291    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652310201622422D          

 36 38  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0304887

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C1=CN(N=C1C1=CC(Cl)=CC(NS(C)(=O)=O)=C1F)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

> <INCHI_KEY>
CMJCXYNUCSMDBY-ZDUSSCGKSA-N

> <FORMULA>
C22H27ClFN7O4S

> <MOLECULAR_WEIGHT>
540.01

> <EXACT_MASS>
539.1517794

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.10723339610997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
2.6463087676666674

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.1072055518073

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.452420498899306

> <JCHEM_PKA_STRONGEST_BASIC>
3.0821957349755067

> <JCHEM_POLAR_SURFACE_AREA>
140.12999999999997

> <JCHEM_REFRACTIVITY>
145.60169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-isopropylpyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304887
     RDKit          3D
Encorafenib
 63 65  0  0  0  0  0  0  0  0999 V2000
    1.6193    4.4664    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    3.7190    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    2.8385   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    2.7542   -1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    2.0649   -0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    1.1457   -1.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7485    1.6499   -2.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -0.2448   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -0.7663   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.0201   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -0.7914   -2.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -1.0397   -2.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.5553   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.7936   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3376    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -3.5545    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -3.7375    1.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -4.9050    2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -6.0291    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -5.3195    3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -2.6906    1.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -1.7980    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.5394    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567   -0.5223   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.6351   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    0.6642   -1.0424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    1.8144   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.8310   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.0519   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    4.5936   -0.1562 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2288    4.7513    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    5.6368   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    4.8715   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.6324    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.6753    0.5700 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.5210   -0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    4.5345   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    5.5020    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    4.0877    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    2.1470    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.1393   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    1.0726   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.4732   -3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    2.7042   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074   -0.9607   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -0.1201   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.9771    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.8508   -3.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.7397   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -4.2084    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -4.6151    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -7.0312    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -5.9237    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -6.0542    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -6.3074    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -4.6485    3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -5.4813    4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917   -1.4410   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    2.7276   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    3.0051   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    5.4384    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    5.1323    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    3.7649    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
 28 34  2  0
 34 35  1  0
 14 36  2  0
 36 10  1  0
 22 15  1  0
 34 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 24 58  1  0
 27 59  1  0
 29 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -3.613  -1.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.613   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.946   1.225   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -6.280   0.455   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.614   1.225   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.614   2.765   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.947   3.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.281   2.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.281   1.225   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -8.947   0.455   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -11.615   0.455   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.022   1.082   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -14.052  -0.063   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0     -13.282  -1.397   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -11.776  -1.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.631  -2.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.167  -1.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.022  -2.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.342  -4.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.807  -4.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.952  -3.613   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0     -12.416  -4.089   0.000  0.00  0.00           F+0
HETATM   23  N   UNK     0     -10.127  -6.150   0.000  0.00  0.00           N+0
HETATM   24  S   UNK     0      -8.983  -7.180   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -7.952  -6.036   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.013  -8.325   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.838  -8.211   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -6.558  -2.186   0.000  0.00  0.00          Cl+0
HETATM   29  C   UNK     0     -15.584   0.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.489  -1.148   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.210   1.505   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.279   1.225   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.945   0.455   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.945  -1.085   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.388   1.225   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.722   0.455   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   18                                                            
CONECT   29   13   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0304887
HETATM    1  C1  UNL     1       1.619   4.466   0.403  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.826   3.719   0.411  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.069   2.839  -0.639  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.209   2.754  -1.532  1.00  0.00           O  
HETATM    5  N1  UNL     1       4.259   2.065  -0.683  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.500   1.146  -1.790  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.749   1.650  -2.494  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.791  -0.245  -1.235  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.711  -0.766  -0.459  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.405  -1.020  -0.981  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.069  -0.791  -2.255  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.835  -1.040  -2.743  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.149  -1.555  -1.910  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.185  -1.794  -0.602  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.825  -2.338   0.293  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.733  -3.555   0.961  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.827  -3.738   1.717  1.00  0.00           N  
HETATM   18  C12 UNL     1      -2.096  -4.905   2.571  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.602  -6.029   1.719  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.906  -5.319   3.362  1.00  0.00           C  
HETATM   21  N5  UNL     1      -2.587  -2.691   1.546  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.022  -1.798   0.681  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.620  -0.539   0.254  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.957  -0.522  -0.133  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.580   0.635  -0.554  1.00  0.00           C  
HETATM   26 CL1  UNL     1      -6.260   0.664  -1.042  1.00  0.00          CL  
HETATM   27  C19 UNL     1      -3.818   1.814  -0.584  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.494   1.831  -0.209  1.00  0.00           C  
HETATM   29  N6  UNL     1      -1.761   3.052  -0.284  1.00  0.00           N  
HETATM   30  S1  UNL     1      -2.473   4.594  -0.156  1.00  0.00           S  
HETATM   31  C21 UNL     1      -3.229   4.751   1.441  1.00  0.00           C  
HETATM   32  O3  UNL     1      -1.365   5.637  -0.226  1.00  0.00           O  
HETATM   33  O4  UNL     1      -3.485   4.871  -1.236  1.00  0.00           O  
HETATM   34  C22 UNL     1      -1.913   0.632   0.211  1.00  0.00           C  
HETATM   35  F1  UNL     1      -0.622   0.675   0.570  1.00  0.00           F  
HETATM   36  N7  UNL     1       1.433  -1.521  -0.191  1.00  0.00           N  
HETATM   37  H1  UNL     1       1.189   4.535  -0.624  1.00  0.00           H  
HETATM   38  H2  UNL     1       1.858   5.502   0.689  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.879   4.088   1.140  1.00  0.00           H  
HETATM   40  H4  UNL     1       4.975   2.147   0.079  1.00  0.00           H  
HETATM   41  H5  UNL     1       3.689   1.139  -2.516  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.631   1.073  -2.091  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.680   1.473  -3.596  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.959   2.704  -2.231  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.007  -0.961  -2.060  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.714  -0.120  -0.626  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.876  -0.977   0.543  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.583  -0.851  -3.769  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.124  -1.740  -2.341  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.115  -4.208   0.848  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.918  -4.615   3.278  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.429  -7.031   2.206  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.660  -5.924   1.442  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.992  -6.054   0.785  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.553  -6.307   2.963  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.039  -4.648   3.328  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.178  -5.481   4.426  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.492  -1.441  -0.093  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.292   2.728  -0.911  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.706   3.005  -0.435  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.631   5.438   2.079  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.277   5.132   1.339  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.203   3.765   1.943  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   45   46
CONECT    9   10   47
CONECT   10   11   11   36
CONECT   11   12
CONECT   12   13   13   48
CONECT   13   14   49
CONECT   14   15   36   36
CONECT   15   16   16   22
CONECT   16   17   50
CONECT   17   18   21
CONECT   18   19   20   51
CONECT   19   52   53   54
CONECT   20   55   56   57
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   34
CONECT   24   25   58
CONECT   25   26   27   27
CONECT   27   28   59
CONECT   28   29   34   34
CONECT   29   30   60
CONECT   30   31   32   32   33
CONECT   30   33
CONECT   31   61   62   63
CONECT   34   35
END

HMDB0304887
     RDKit          3D
Encorafenib
 63 65  0  0  0  0  0  0  0  0999 V2000
    1.6193    4.4664    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    3.7190    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    2.8385   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    2.7542   -1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    2.0649   -0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    1.1457   -1.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7485    1.6499   -2.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -0.2448   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -0.7663   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.0201   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -0.7914   -2.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -1.0397   -2.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.5553   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.7936   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3376    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -3.5545    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -3.7375    1.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -4.9050    2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -6.0291    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -5.3195    3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -2.6906    1.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -1.7980    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.5394    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567   -0.5223   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.6351   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    0.6642   -1.0424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    1.8144   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.8310   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.0519   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    4.5936   -0.1562 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2288    4.7513    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    5.6368   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    4.8715   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.6324    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.6753    0.5700 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.5210   -0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    4.5345   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    5.5020    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    4.0877    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    2.1470    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.1393   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    1.0726   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.4732   -3.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    2.7042   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074   -0.9607   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -0.1201   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.9771    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.8508   -3.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.7397   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -4.2084    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -4.6151    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -7.0312    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -5.9237    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -6.0542    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -6.3074    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -4.6485    3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -5.4813    4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917   -1.4410   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    2.7276   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    3.0051   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    5.4384    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    5.1323    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    3.7649    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
 28 34  2  0
 34 35  1  0
 14 36  2  0
 36 10  1  0
 22 15  1  0
 34 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 24 58  1  0
 27 59  1  0
 29 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NVP-LGX818	ChEMBL
LGX-818ENCORAFENIB	ChEMBL
NVP-LGX818-NXA	ChEMBL

Chemical Formula

C₂₂H₂₇ClFN₇O₄S

Average Molecular Weight

540.01

Monoisotopic Molecular Weight

539.1517794

IUPAC Name

methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate

Traditional Name

methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-isopropylpyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate

CAS Registry Number

Not Available

SMILES

COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C1=CN(N=C1C1=CC(Cl)=CC(NS(C)(=O)=O)=C1F)C(C)C

InChI Identifier

InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

InChI Key

CMJCXYNUCSMDBY-ZDUSSCGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Sulfanilide
Aminopyrimidine
Chlorobenzene
Fluorobenzene
Halobenzene
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid amide
Pyrimidine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Aminosulfonyl compound
Carbamic acid ester
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Methylcarbamate
Azacycle
Organic oxygen compound
Organochloride
Organohalogen compound
Organofluoride
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304887)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.16	ALOGPS
logP	2.65	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	3.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	145.6 m³·mol⁻¹	ChemAxon
Polarizability	54.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	222.139	32859911
AllCCS	[M+H-H2O]+	220.521	32859911
AllCCS	[M+Na]+	224.024	32859911
AllCCS	[M+NH4]+	223.607	32859911
AllCCS	[M-H]-	218.846	32859911
AllCCS	[M+Na-2H]-	220.442	32859911
AllCCS	[M+HCOO]-	222.339	32859911
DeepCCS	[M+H]+	212.359	30932474
DeepCCS	[M-H]-	209.963	30932474
DeepCCS	[M-2H]-	242.891	30932474
DeepCCS	[M+Na]+	218.272	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Encorafenib,1TMS,isomer #1	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	4103.1	Semi standard non polar	33892256
Encorafenib,1TMS,isomer #1	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	4001.6	Standard non polar	33892256
Encorafenib,1TMS,isomer #1	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	6130.7	Standard polar	33892256
Encorafenib,1TMS,isomer #2	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	4132.0	Semi standard non polar	33892256
Encorafenib,1TMS,isomer #2	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	4064.2	Standard non polar	33892256
Encorafenib,1TMS,isomer #2	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	6025.5	Standard polar	33892256
Encorafenib,1TMS,isomer #3	COC(=O)N[C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1	3989.0	Semi standard non polar	33892256
Encorafenib,1TMS,isomer #3	COC(=O)N[C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1	4011.9	Standard non polar	33892256
Encorafenib,1TMS,isomer #3	COC(=O)N[C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1	6147.9	Standard polar	33892256
Encorafenib,2TMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C)[Si](C)(C)C	4015.3	Semi standard non polar	33892256
Encorafenib,2TMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C)[Si](C)(C)C	4179.4	Standard non polar	33892256
Encorafenib,2TMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C)[Si](C)(C)C	5509.4	Standard polar	33892256
Encorafenib,2TMS,isomer #2	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	3930.4	Semi standard non polar	33892256
Encorafenib,2TMS,isomer #2	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	4161.7	Standard non polar	33892256
Encorafenib,2TMS,isomer #2	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	5684.7	Standard polar	33892256
Encorafenib,2TMS,isomer #3	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	3914.6	Semi standard non polar	33892256
Encorafenib,2TMS,isomer #3	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	4211.3	Standard non polar	33892256
Encorafenib,2TMS,isomer #3	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C	5573.6	Standard polar	33892256
Encorafenib,3TMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C)[Si](C)(C)C	3913.5	Semi standard non polar	33892256
Encorafenib,3TMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C)[Si](C)(C)C	4345.7	Standard non polar	33892256
Encorafenib,3TMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C)[Si](C)(C)C	5182.3	Standard polar	33892256
Encorafenib,1TBDMS,isomer #1	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4287.1	Semi standard non polar	33892256
Encorafenib,1TBDMS,isomer #1	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4237.9	Standard non polar	33892256
Encorafenib,1TBDMS,isomer #1	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	6020.4	Standard polar	33892256
Encorafenib,1TBDMS,isomer #2	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4283.4	Semi standard non polar	33892256
Encorafenib,1TBDMS,isomer #2	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4287.7	Standard non polar	33892256
Encorafenib,1TBDMS,isomer #2	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	5918.5	Standard polar	33892256
Encorafenib,1TBDMS,isomer #3	COC(=O)N[C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1	4169.9	Semi standard non polar	33892256
Encorafenib,1TBDMS,isomer #3	COC(=O)N[C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1	4236.9	Standard non polar	33892256
Encorafenib,1TBDMS,isomer #3	COC(=O)N[C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1	6064.4	Standard polar	33892256
Encorafenib,2TBDMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4333.4	Semi standard non polar	33892256
Encorafenib,2TBDMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4635.4	Standard non polar	33892256
Encorafenib,2TBDMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5430.8	Standard polar	33892256
Encorafenib,2TBDMS,isomer #2	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4249.0	Semi standard non polar	33892256
Encorafenib,2TBDMS,isomer #2	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4635.6	Standard non polar	33892256
Encorafenib,2TBDMS,isomer #2	COC(=O)N([C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	5611.0	Standard polar	33892256
Encorafenib,2TBDMS,isomer #3	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4213.7	Semi standard non polar	33892256
Encorafenib,2TBDMS,isomer #3	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	4671.2	Standard non polar	33892256
Encorafenib,2TBDMS,isomer #3	COC(=O)N[C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C	5492.3	Standard polar	33892256
Encorafenib,3TBDMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4369.4	Semi standard non polar	33892256
Encorafenib,3TBDMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5043.3	Standard non polar	33892256
Encorafenib,3TBDMS,isomer #1	COC(=O)N([C@@H](C)CN(C1=NC=CC(C2=CN(C(C)C)N=C2C2=CC(Cl)=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C2F)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5176.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 10V, Positive-QTOF	splash10-00kg-1101960000-294b6111f39f0027aa80	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 20V, Positive-QTOF	splash10-014i-1202900000-33203f13d78f5ea84168	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 40V, Positive-QTOF	splash10-0gbj-4529600000-984e4a891f3cfdec2b85	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 10V, Negative-QTOF	splash10-0a70-8000290000-b402052b5abd96842521	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 20V, Negative-QTOF	splash10-004i-9000410000-91a972e1956be72f6379	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 40V, Negative-QTOF	splash10-004i-9000000000-85f441a29bc523826a37	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 10V, Positive-QTOF	splash10-0006-0000490000-44859e41739028e80582	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 20V, Positive-QTOF	splash10-00ry-0000920000-2a257f954a3d22bd6de3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 40V, Positive-QTOF	splash10-00gi-2005900000-4a0031e6257cfff814ea	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 10V, Negative-QTOF	splash10-0019-1000980000-f939ef58c353a4e096dc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 20V, Negative-QTOF	splash10-0080-1001900000-7650b6a8f6881886a7b7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encorafenib 40V, Negative-QTOF	splash10-0077-9205810000-48e23cae564fa984d021	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11718

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28536139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Encorafenib (HMDB0304887)

MOL for HMDB0304887 (Encorafenib)

3D MOL for HMDB0304887 (Encorafenib)

3D SDF for HMDB0304887 (Encorafenib)

3D-SDF for HMDB0304887 (Encorafenib)

PDB for HMDB0304887 (Encorafenib)

3D PDB for HMDB0304887 (Encorafenib)

SMILES for HMDB0304887 (Encorafenib)

INCHI for HMDB0304887 (Encorafenib)

Structure for HMDB0304887 (Encorafenib)

3D Structure for HMDB0304887 (Encorafenib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra