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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 21:03:08 UTC

Update Date

2021-09-24 21:03:08 UTC

HMDB ID

HMDB0304890

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Binimetinib

Description

Binimetinib, also known as MEK162 or mektovi, belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. Based on a literature review a significant number of articles have been published on Binimetinib.

Structure

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


  Mrv1652310201623062D          

 27 29  0  0  0  0            999 V2000
   -0.3340    5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    4.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    3.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0304890
     RDKit          3D
Binimetinib
 42 44  0  0  0  0  0  0  0  0999 V2000
    1.7372    4.1572    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    3.8112    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    4.7025    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    3.9775   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.6731   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    1.5272   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.6926   -1.0646 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.3200   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -0.8419   -1.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -1.5676   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.1997    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -1.9194    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -3.0509    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -4.0551    2.4585 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -3.4022    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -2.6924   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -3.1314   -2.0279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2217   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1305   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.1171   -0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.1571    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.1897    0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -1.3879   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -1.4460   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -0.2659    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.3330    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    2.5895    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    5.1832    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    3.4348    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    4.2601    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    5.7845    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -1.2197   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.3041    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -1.5987    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -4.2859   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.4948   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.2881   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.5130   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -2.3293    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -1.5229   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    0.1517   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.2915    0.4091 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
  4  5  1  0
  5  6  2  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  2  0
 27  2  1  0
 27  5  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END


  Mrv1652310201623062D          

 27 29  0  0  0  0            999 V2000
   -0.3340    5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    4.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    3.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304890

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C=C12)C(=O)NOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

> <INCHI_KEY>
ACWZRVQXLIRSDF-UHFFFAOYSA-N

> <FORMULA>
C17H15BrF2N4O3

> <MOLECULAR_WEIGHT>
441.233

> <EXACT_MASS>
440.02956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55413298009003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.8125796156666665

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.280310577011278

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.260148711013084

> <JCHEM_PKA_STRONGEST_BASIC>
5.298529505570586

> <JCHEM_POLAR_SURFACE_AREA>
88.41000000000001

> <JCHEM_REFRACTIVITY>
98.02459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304890
     RDKit          3D
Binimetinib
 42 44  0  0  0  0  0  0  0  0999 V2000
    1.7372    4.1572    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    3.8112    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    4.7025    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    3.9775   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.6731   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    1.5272   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.6926   -1.0646 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.3200   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -0.8419   -1.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -1.5676   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.1997    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -1.9194    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -3.0509    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -4.0551    2.4585 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -3.4022    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -2.6924   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -3.1314   -2.0279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2217   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1305   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.1171   -0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.1571    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.1897    0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -1.3879   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -1.4460   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -0.2659    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.3330    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    2.5895    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    5.1832    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    3.4348    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    4.2601    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    5.7845    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -1.2197   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.3041    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -1.5987    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -4.2859   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.4948   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.2881   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.5130   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -2.3293    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -1.5229   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    0.1517   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.2915    0.4091 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
  4  5  1  0
  5  6  2  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  2  0
 27  2  1  0
 27  5  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  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      -0.623   9.581   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.654   8.436   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.185   8.597   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.812   7.190   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0      -4.001   3.850   0.000  0.00  0.00           F+0
HETATM   12  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   20 Br   UNK     0      -6.668  -0.770   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0304890
HETATM    1  C1  UNL     1       1.737   4.157   0.878  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.399   3.811   0.403  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.617   4.702   0.228  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.658   3.978  -0.216  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.332   2.673  -0.324  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.022   1.527  -0.712  1.00  0.00           C  
HETATM    7  F1  UNL     1      -3.327   1.693  -1.065  1.00  0.00           F  
HETATM    8  C5  UNL     1      -1.364   0.320  -0.689  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.050  -0.842  -1.124  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.940  -1.568  -0.272  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.217  -1.200   1.038  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.089  -1.919   1.831  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.736  -3.051   1.360  1.00  0.00           C  
HETATM   14 BR1  UNL     1      -5.934  -4.055   2.458  1.00  0.00          BR  
HETATM   15  C10 UNL     1      -4.444  -3.402   0.045  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.577  -2.692  -0.754  1.00  0.00           C  
HETATM   17  F2  UNL     1      -3.363  -3.131  -2.028  1.00  0.00           F  
HETATM   18  C12 UNL     1      -0.041   0.222  -0.294  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.586  -1.131  -0.288  1.00  0.00           C  
HETATM   20  O1  UNL     1      -0.136  -2.117  -0.570  1.00  0.00           O  
HETATM   21  N4  UNL     1       1.955  -1.157   0.035  1.00  0.00           N  
HETATM   22  O2  UNL     1       3.136  -1.190   0.312  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.958  -1.388  -0.833  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.421  -1.446  -0.502  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.869  -0.266   0.093  1.00  0.00           O  
HETATM   26  C16 UNL     1       0.640   1.333   0.088  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.003   2.590   0.080  1.00  0.00           C  
HETATM   28  H1  UNL     1       1.970   5.183   0.471  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.491   3.435   0.561  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.757   4.260   1.978  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.559   5.785   0.410  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.904  -1.220  -2.097  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.727  -0.304   1.448  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.277  -1.599   2.852  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.955  -4.286  -0.308  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.966  -2.495  -0.163  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.645  -2.288  -1.401  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.754  -0.513  -1.534  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.679  -2.329   0.090  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.993  -1.523  -1.483  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.638   0.152  -0.414  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.678   1.291   0.409  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4    4   31
CONECT    4    5
CONECT    5    6    6   27
CONECT    6    7    8
CONECT    8    9   18   18
CONECT    9   10   32
CONECT   10   11   11   16
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   15
CONECT   15   16   16   35
CONECT   16   17
CONECT   18   19   26
CONECT   19   20   20   21
CONECT   21   22   36
CONECT   22   23
CONECT   23   24   37   38
CONECT   24   25   39   40
CONECT   25   41
CONECT   26   27   27   42
END

HMDB0304890
     RDKit          3D
Binimetinib
 42 44  0  0  0  0  0  0  0  0999 V2000
    1.7372    4.1572    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    3.8112    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    4.7025    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    3.9775   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.6731   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    1.5272   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.6926   -1.0646 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.3200   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -0.8419   -1.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -1.5676   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.1997    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -1.9194    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -3.0509    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -4.0551    2.4585 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -3.4022    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -2.6924   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -3.1314   -2.0279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2217   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.1305   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.1171   -0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.1571    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.1897    0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -1.3879   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -1.4460   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -0.2659    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.3330    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    2.5895    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    5.1832    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    3.4348    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    4.2601    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    5.7845    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -1.2197   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.3041    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -1.5987    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -4.2859   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.4948   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.2881   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.5130   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -2.3293    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -1.5229   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    0.1517   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.2915    0.4091 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
  4  5  1  0
  5  6  2  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  2  0
 27  2  1  0
 27  5  1  0
 16 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide	ChEBI
5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide	ChEBI
ARRY 162	ChEBI
ARRY 438162	ChEBI
ARRY-162	ChEBI
ARRY-438162	ChEBI
Binimetinibum	ChEBI
MEK-162	ChEBI
MEK162	ChEBI
Mektovi	ChEBI
N-(2-Hydroxyethoxy)-4-fluoro-5-(2-fluoro-4-bromophenylamino)-1-methyl-1H-benzoimidazole-6-carboxamide	ChEBI
NVP-MEK162	ChEBI
MEK-162arry-438162binimetinib	ChEMBL
5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboximidate	Generator

Chemical Formula

C₁₇H₁₅BrF₂N₄O₃

Average Molecular Weight

441.233

Monoisotopic Molecular Weight

440.02956

IUPAC Name

5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide

Traditional Name

6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,3-benzodiazole-5-carboxamide

CAS Registry Number

Not Available

SMILES

CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C=C12)C(=O)NOCCO

InChI Identifier

InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

InChI Key

ACWZRVQXLIRSDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

3-halobenzoic acids and derivatives

Alternative Parents

Substituents

3-halobenzoic acid or derivatives
Benzimidazole
Aniline or substituted anilines
Bromobenzene
Fluorobenzene
Halobenzene
Aryl bromide
Aryl fluoride
Aryl halide
N-substituted imidazole
Primary aromatic amine
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Amino acid or derivatives
Secondary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organofluoride
Organohalogen compound
Organobromide
Amine
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	3	ALOGPS
logP	3.81	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.02 m³·mol⁻¹	ChemAxon
Polarizability	38.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.217	32859911
AllCCS	[M+H-H2O]+	188.824	32859911
AllCCS	[M+Na]+	194.044	32859911
AllCCS	[M+NH4]+	193.416	32859911
AllCCS	[M-H]-	186.106	32859911
AllCCS	[M+Na-2H]-	186.001	32859911
AllCCS	[M+HCOO]-	186.023	32859911
DeepCCS	[M-2H]-	218.949	30932474
DeepCCS	[M+Na]+	194.302	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.7116 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2717.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	479.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	254.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	755.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	886.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1404.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	552.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1864.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	243.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	35.3 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Binimetinib,2TMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C)C=C21	3208.8	Semi standard non polar	33892256
Binimetinib,2TMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C)C=C21	3004.4	Standard non polar	33892256
Binimetinib,2TMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C)C=C21	3798.8	Standard polar	33892256
Binimetinib,2TMS,isomer #2	CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21	3348.9	Semi standard non polar	33892256
Binimetinib,2TMS,isomer #2	CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21	2809.4	Standard non polar	33892256
Binimetinib,2TMS,isomer #2	CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21	3992.4	Standard polar	33892256
Binimetinib,2TMS,isomer #3	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C)C=C21	3215.0	Semi standard non polar	33892256
Binimetinib,2TMS,isomer #3	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C)C=C21	2936.3	Standard non polar	33892256
Binimetinib,2TMS,isomer #3	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C)C=C21	3834.6	Standard polar	33892256
Binimetinib,3TMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21	3224.0	Semi standard non polar	33892256
Binimetinib,3TMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21	2946.0	Standard non polar	33892256
Binimetinib,3TMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C)[Si](C)(C)C)C=C21	3543.5	Standard polar	33892256
Binimetinib,2TBDMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C(C)(C)C)C=C21	3644.3	Semi standard non polar	33892256
Binimetinib,2TBDMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C(C)(C)C)C=C21	3420.3	Standard non polar	33892256
Binimetinib,2TBDMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)NOCCO[Si](C)(C)C(C)(C)C)C=C21	3907.4	Standard polar	33892256
Binimetinib,2TBDMS,isomer #2	CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	3760.9	Semi standard non polar	33892256
Binimetinib,2TBDMS,isomer #2	CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	3156.8	Standard non polar	33892256
Binimetinib,2TBDMS,isomer #2	CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	4069.9	Standard polar	33892256
Binimetinib,2TBDMS,isomer #3	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C(C)(C)C)C=C21	3636.3	Semi standard non polar	33892256
Binimetinib,2TBDMS,isomer #3	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C(C)(C)C)C=C21	3340.5	Standard non polar	33892256
Binimetinib,2TBDMS,isomer #3	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO)[Si](C)(C)C(C)(C)C)C=C21	3914.1	Standard polar	33892256
Binimetinib,3TBDMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	3815.9	Semi standard non polar	33892256
Binimetinib,3TBDMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	3461.2	Standard non polar	33892256
Binimetinib,3TBDMS,isomer #1	CN1C=NC2=C(F)C(N(C3=CC=C(Br)C=C3F)[Si](C)(C)C(C)(C)C)=C(C(=O)N(OCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C21	3754.2	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 - Binimetinib 10V, Positive-QTOF	splash10-0006-5004900000-b5fe782069d673930504	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 20V, Positive-QTOF	splash10-03di-2009000000-6a5322fdd46ce27f8e4e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 40V, Positive-QTOF	splash10-0002-9006000000-7d5a18a713ef987e49f4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 10V, Negative-QTOF	splash10-000i-1104900000-e122a617640e3b9b77e6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 20V, Negative-QTOF	splash10-000i-4109300000-1fde364fb97f0ad73b54	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 40V, Negative-QTOF	splash10-029l-3309000000-6e5c49dd9f11f550bd06	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 10V, Negative-QTOF	splash10-004r-0009500000-cb8f3fe297b2156eac06	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 20V, Negative-QTOF	splash10-004i-2009100000-60170205a9d6837dc9b9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 40V, Negative-QTOF	splash10-004i-5009000000-7f771875c640ba994159	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 10V, Positive-QTOF	splash10-0006-0001900000-22b137df0195f4d6b3c1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 20V, Positive-QTOF	splash10-0006-0005900000-86287f3d21a325c0415e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binimetinib 40V, Positive-QTOF	splash10-00dr-0159000000-ae88743e32b2cca577fd	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

DB11967

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8463660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Binimetinib

METLIN ID

Not Available

PubChem Compound

10288191

PDB ID

Not Available

ChEBI ID

145371

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 Binimetinib (HMDB0304890)

MOL for HMDB0304890 (Binimetinib)

3D MOL for HMDB0304890 (Binimetinib)

3D SDF for HMDB0304890 (Binimetinib)

3D-SDF for HMDB0304890 (Binimetinib)

PDB for HMDB0304890 (Binimetinib)

3D PDB for HMDB0304890 (Binimetinib)

SMILES for HMDB0304890 (Binimetinib)

INCHI for HMDB0304890 (Binimetinib)

Structure for HMDB0304890 (Binimetinib)

3D Structure for HMDB0304890 (Binimetinib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra