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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-10-31 16:02:31 UTC

Update Date

2022-03-07 03:18:13 UTC

HMDB ID

HMDB0240206

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bafetinib

Description

Bafetinib is a tyrosine kinase inhibitor used to treat chronic myelogenous leukemia (CML), a cancer characterized by increased and unregulated growth of white blood cells in the bone marrow and the accumulation of these cells in the blood. Bafetinib is able to bind ABL with greater affinity than Imatinib (25-55 times more potent). It is therefore administered to patients with Imatinib resistance. Notably, Bafetinib is ineffective against the T315I mutation in BCR-ABL, and further research is necessary.

Structure

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


  Mrv1652310311716522D          

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M  END

HMDB0240206
     RDKit          3D
Bafetinib
 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310311716522D          

 42 46  0  0  0  0            999 V2000
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 2502.4994 2502.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2140 2502.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2140 2503.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4993 2503.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30  9  1  0  0  0  0
 29  8  1  0  0  0  0
  7 27  1  0  0  0  0
 17 11  1  1  0  0  0
  1 14  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 38  2  0  0  0  0
 42 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8 38  1  0  0  0  0
 40 20  1  0  0  0  0
 35  6  1  0  0  0  0
 31  2  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240206

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CN=C3)=C(C)C=C2)C(F)(F)F)C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1

> <INCHI_KEY>
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N

> <FORMULA>
C30H31F3N8O

> <MOLECULAR_WEIGHT>
576.6153

> <EXACT_MASS>
576.257292269

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.21667087220939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-({[4,5'-bipyrimidine]-2-yl}amino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.669410412666668

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.613763683967253

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.625451394704044

> <JCHEM_PKA_STRONGEST_BASIC>
9.068685360318534

> <JCHEM_POLAR_SURFACE_AREA>
99.17

> <JCHEM_REFRACTIVITY>
158.25979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4,5'-bipyrimidine]-2-ylamino}-4-methylphenyl)-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240206
     RDKit          3D
Bafetinib
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.5453   -4.7619    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -4.0633    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -4.7072    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -4.0489    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -2.7151    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -2.0623    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -0.7219    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    0.1596    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.1129   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154    0.4014    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    1.0199    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    1.1544   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    1.9037   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.2785    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    3.2822   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    2.6492   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403    1.1719   -0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2965    0.4285    0.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4712   -0.9123    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594    1.0940    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.1230    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    0.6395   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.7017   -3.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.1228   -3.8867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -0.1027   -3.3348 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    1.9874   -3.5730 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.0162   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.1038    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -2.7287    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -2.0933    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8017   -0.7915    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    0.1067   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    1.3295   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    1.7579   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    0.8650   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774    1.2458   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342    2.4608   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492    2.7348   -0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    1.8219   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135    0.6275    0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114    0.3202    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032   -0.3468    0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -4.8138    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -5.7883    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553   -4.2203    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -5.7423    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -4.5477    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -2.7247    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383    0.3079    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.4433    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    2.7533   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557    1.1551   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    3.9125   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    3.9492    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507    2.9935    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0678    2.8957   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451    0.7793   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -1.4487   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143   -1.5153    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9846   -0.9391   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1294    1.4948    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7945    1.8747    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2090    0.3521    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789    0.2006    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    1.3271    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -0.3989   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -1.0789    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -2.6792    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    2.0094   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    2.7507   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    3.2335   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199    1.9948   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5362   -0.6615    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 42  2  0
 29  2  1  0
 42 31  1  0
 27  9  1  0
 41 36  1  0
 21 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  1  0
 33 69  1  0
 34 70  1  0
 37 71  1  0
 39 72  1  0
 41 73  1  0
M  END

HEADER    PROTEIN                                 31-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-17         0                                  
HETATM    1  C   UNK     0    4658.0014665.933   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4658.0014669.011   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0    4656.6684668.244   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0    4657.2344670.344   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0    4658.7734670.344   0.000  0.00  0.00           F+0
HETATM    6  C   UNK     0    4663.3334669.011   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4663.3334670.550   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0    4668.6684670.550   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4668.6684673.629   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4664.6654668.244   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    4660.0564661.244   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    4661.3894662.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4660.0564659.705   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    4657.9694664.374   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    4656.7234663.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4657.1994662.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4658.7394662.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4659.2154663.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4675.3334671.322   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4674.0004670.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4674.0004669.011   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    4675.3334668.241   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    4676.6674669.011   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    4676.6674670.552   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    4666.0004673.631   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4664.6664672.861   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4664.6664671.321   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4666.0004670.551   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4667.3334671.321   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4667.3334672.861   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4659.3344668.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4659.3344666.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4660.6684665.934   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    4662.0024666.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4662.0024668.243   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4660.6684669.014   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0    4669.9984672.861   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0    4669.9984671.321   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0    4671.3324670.551   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0    4672.6664671.321   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4672.6664672.861   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4671.3324673.631   0.000  0.00  0.00           C+0
CONECT    1   14   32                                                       
CONECT    2    3    4    5   31                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7   10   35                                                  
CONECT    7    6   27                                                       
CONECT    8   29   38                                                       
CONECT    9   30                                                            
CONECT   10    6                                                            
CONECT   11   12   13   17                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15   18    1                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   11                                                  
CONECT   18   17   14                                                       
CONECT   19   20   24                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   22                                                       
CONECT   24   23   19                                                       
CONECT   25   26   30                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28    7                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30    8                                                  
CONECT   30   29   25    9                                                  
CONECT   31   32   36    2                                                  
CONECT   32   31   33    1                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36    6                                                  
CONECT   36   35   31                                                       
CONECT   37   38   42                                                       
CONECT   38   37   39    8                                                  
CONECT   39   38   40                                                       
CONECT   40   41   39   20                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0240206
HETATM    1  C1  UNL     1       5.545  -4.762   1.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.265  -4.063   1.342  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.063  -4.707   1.472  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.890  -4.049   1.192  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.903  -2.715   0.773  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.668  -2.062   0.476  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.432  -0.722   0.320  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.351   0.160   0.448  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.877  -0.113  -0.008  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.715   0.401   0.945  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.890   1.020   0.589  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.282   1.154  -0.713  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.520   1.904  -1.064  1.00  0.00           C  
HETATM   14  N2  UNL     1      -5.199   2.278   0.164  1.00  0.00           N  
HETATM   15  C12 UNL     1      -6.193   3.282  -0.045  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.548   2.649  -0.095  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.240   1.172  -0.053  1.00  0.00           C  
HETATM   18  N3  UNL     1      -8.296   0.429   0.509  1.00  0.00           N  
HETATM   19  C15 UNL     1      -8.471  -0.912   0.106  1.00  0.00           C  
HETATM   20  C16 UNL     1      -9.359   1.094   1.143  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.930   1.123   0.703  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.452   0.640  -1.684  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.808   0.702  -3.123  1.00  0.00           C  
HETATM   24  F1  UNL     1      -1.795   0.123  -3.887  1.00  0.00           F  
HETATM   25  F2  UNL     1      -3.934  -0.103  -3.335  1.00  0.00           F  
HETATM   26  F3  UNL     1      -2.986   1.987  -3.573  1.00  0.00           F  
HETATM   27  C20 UNL     1      -1.268   0.016  -1.331  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.126  -2.104   0.654  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.324  -2.729   0.925  1.00  0.00           C  
HETATM   30  N4  UNL     1       5.579  -2.093   0.806  1.00  0.00           N  
HETATM   31  C23 UNL     1       5.802  -0.792   0.373  1.00  0.00           C  
HETATM   32  N5  UNL     1       4.904   0.107  -0.010  1.00  0.00           N  
HETATM   33  C24 UNL     1       5.190   1.330  -0.416  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.493   1.758  -0.468  1.00  0.00           C  
HETATM   35  C26 UNL     1       7.471   0.865  -0.080  1.00  0.00           C  
HETATM   36  C27 UNL     1       8.877   1.246  -0.102  1.00  0.00           C  
HETATM   37  C28 UNL     1       9.334   2.461  -0.516  1.00  0.00           C  
HETATM   38  N6  UNL     1      10.649   2.735  -0.506  1.00  0.00           N  
HETATM   39  C29 UNL     1      11.559   1.822  -0.087  1.00  0.00           C  
HETATM   40  N7  UNL     1      11.113   0.627   0.322  1.00  0.00           N  
HETATM   41  C30 UNL     1       9.811   0.320   0.325  1.00  0.00           C  
HETATM   42  N8  UNL     1       7.103  -0.347   0.316  1.00  0.00           N  
HETATM   43  H1  UNL     1       6.101  -4.814   0.664  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.360  -5.788   2.030  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.155  -4.220   2.368  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.078  -5.742   1.799  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.951  -4.548   1.293  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.171  -2.725   0.362  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.438   0.308   1.978  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.559   1.443   1.344  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.318   2.753  -1.729  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.156   1.155  -1.617  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.980   3.913  -0.956  1.00  0.00           H  
HETATM   54  H12 UNL     1      -6.145   3.949   0.880  1.00  0.00           H  
HETATM   55  H13 UNL     1      -8.151   2.994   0.743  1.00  0.00           H  
HETATM   56  H14 UNL     1      -8.068   2.896  -1.060  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.045   0.779  -1.088  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.504  -1.449  -0.028  1.00  0.00           H  
HETATM   59  H17 UNL     1      -9.114  -1.515   0.779  1.00  0.00           H  
HETATM   60  H18 UNL     1      -8.985  -0.939  -0.895  1.00  0.00           H  
HETATM   61  H19 UNL     1      -9.129   1.495   2.152  1.00  0.00           H  
HETATM   62  H20 UNL     1      -9.795   1.875   0.478  1.00  0.00           H  
HETATM   63  H21 UNL     1     -10.209   0.352   1.268  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.379   0.201   0.521  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.072   1.327   1.785  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.598  -0.399  -2.084  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.117  -1.079   0.318  1.00  0.00           H  
HETATM   68  H26 UNL     1       6.426  -2.679   1.077  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.410   2.009  -0.715  1.00  0.00           H  
HETATM   70  H28 UNL     1       6.712   2.751  -0.793  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.660   3.234  -0.867  1.00  0.00           H  
HETATM   72  H30 UNL     1      12.620   1.995  -0.062  1.00  0.00           H  
HETATM   73  H31 UNL     1       9.536  -0.662   0.669  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   29
CONECT    3    4   46
CONECT    4    5    5   47
CONECT    5    6   28
CONECT    6    7   48
CONECT    7    8    8    9
CONECT    9   10   10   27
CONECT   10   11   49
CONECT   11   12   12   50
CONECT   12   13   22
CONECT   13   14   51   52
CONECT   14   15   21
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   21   57
CONECT   18   19   20
CONECT   19   58   59   60
CONECT   20   61   62   63
CONECT   21   64   65
CONECT   22   23   27   27
CONECT   23   24   25   26
CONECT   27   66
CONECT   28   29   29   67
CONECT   29   30
CONECT   30   31   68
CONECT   31   32   32   42
CONECT   32   33
CONECT   33   34   34   69
CONECT   34   35   70
CONECT   35   36   42   42
CONECT   36   37   37   41
CONECT   37   38   71
CONECT   38   39   39
CONECT   39   40   72
CONECT   40   41   41
CONECT   41   73
END

HMDB0240206
     RDKit          3D
Bafetinib
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.5453   -4.7619    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -4.0633    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -4.7072    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -4.0489    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -2.7151    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -2.0623    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -0.7219    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    0.1596    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.1129   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154    0.4014    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    1.0199    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    1.1544   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    1.9037   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.2785    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    3.2822   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    2.6492   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403    1.1719   -0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2965    0.4285    0.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4712   -0.9123    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594    1.0940    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    1.1230    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    0.6395   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.7017   -3.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.1228   -3.8867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -0.1027   -3.3348 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    1.9874   -3.5730 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.0162   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.1038    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -2.7287    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -2.0933    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8017   -0.7915    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    0.1067   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    1.3295   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    1.7579   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    0.8650   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774    1.2458   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342    2.4608   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492    2.7348   -0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    1.8219   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135    0.6275    0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114    0.3202    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032   -0.3468    0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -4.8138    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -5.7883    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553   -4.2203    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -5.7423    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -4.5477    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -2.7247    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383    0.3079    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.4433    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    2.7533   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557    1.1551   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    3.9125   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    3.9492    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507    2.9935    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0678    2.8957   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451    0.7793   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -1.4487   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143   -1.5153    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9846   -0.9391   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1294    1.4948    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7945    1.8747    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2090    0.3521    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789    0.2006    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    1.3271    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -0.3989   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -1.0789    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -2.6792    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    2.0094   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    2.7507   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    3.2335   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199    1.9948   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5362   -0.6615    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
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 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
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 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 42  2  0
 29  2  1  0
 42 31  1  0
 27  9  1  0
 41 36  1  0
 21 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  6 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 19 58  1  0
 19 59  1  0
 19 60  1  0
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 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
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 37 71  1  0
 39 72  1  0
 41 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
INNO-406	MeSH
N-(3-((4,5'-Bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide	MeSH
NS-187inno-406BAFETINIB	ChEMBL, HMDB

Chemical Formula

C₃₀H₃₁F₃N₈O

Average Molecular Weight

576.6153

Monoisotopic Molecular Weight

576.257292269

IUPAC Name

N-[3-({[4,5'-bipyrimidine]-2-yl}amino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide

Traditional Name

N-(3-{[4,5'-bipyrimidine]-2-ylamino}-4-methylphenyl)-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide

CAS Registry Number

859212-16-1

SMILES

CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CN=C3)=C(C)C=C2)C(F)(F)F)C1

InChI Identifier

InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1

InChI Key

ZGBAJMQHJDFTQJ-DEOSSOPVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Bipyrimidine
Trifluoromethylbenzene
Benzamide
Benzoic acid or derivatives
Diaminotoluene
Benzoyl
Benzylamine
Phenylmethylamine
Aniline or substituted anilines
Aralkylamine
Toluene
Aminopyrimidine
N-alkylpyrrolidine
Pyrimidine
Pyrrolidine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Amine
Organohalogen compound
Organic oxide
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Bafetinib Inhibition of BCR-ABL (PathBank: SMP0031699)

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	3.52	ALOGPS
logP	4.67	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	9.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.26 m³·mol⁻¹	ChemAxon
Polarizability	59.22 Å³	ChemAxon
Number of Rings	5	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]+	236.185	31661259
AllCCS	[M-H]-	222.4	31661259
DeepCCS	[M+H]+	229.583	30932474
DeepCCS	[M-H]-	227.276	30932474
DeepCCS	[M-2H]-	260.515	30932474
DeepCCS	[M+Na]+	235.394	30932474
AllCCS	[M+H]+	236.2	32859911
AllCCS	[M+H-H2O]+	234.9	32859911
AllCCS	[M+NH4]+	237.3	32859911
AllCCS	[M+Na]+	237.6	32859911
AllCCS	[M-H]-	222.4	32859911
AllCCS	[M+Na-2H]-	223.9	32859911
AllCCS	[M+HCOO]-	225.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bafetinib	CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CN=C3)=C(C)C=C2)C(F)(F)F)C1	5346.3	Standard polar	33892256
Bafetinib	CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CN=C3)=C(C)C=C2)C(F)(F)F)C1	4626.7	Standard non polar	33892256
Bafetinib	CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CN=C3)=C(C)C=C2)C(F)(F)F)C1	4848.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bafetinib,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN=CN=C2)=N1	4329.7	Semi standard non polar	33892256
Bafetinib,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN=CN=C2)=N1	3877.4	Standard non polar	33892256
Bafetinib,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN=CN=C2)=N1	5734.8	Standard polar	33892256
Bafetinib,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C	4399.2	Semi standard non polar	33892256
Bafetinib,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C	4097.6	Standard non polar	33892256
Bafetinib,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C	5584.7	Standard polar	33892256
Bafetinib,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C	4181.0	Semi standard non polar	33892256
Bafetinib,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C	3843.0	Standard non polar	33892256
Bafetinib,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C	5208.1	Standard polar	33892256
Bafetinib,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN=CN=C2)=N1	4507.6	Semi standard non polar	33892256
Bafetinib,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN=CN=C2)=N1	4053.1	Standard non polar	33892256
Bafetinib,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN=CN=C2)=N1	5746.4	Standard polar	33892256
Bafetinib,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C(C)(C)C	4558.0	Semi standard non polar	33892256
Bafetinib,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C(C)(C)C	4265.0	Standard non polar	33892256
Bafetinib,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C(C)(C)C	5579.2	Standard polar	33892256
Bafetinib,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C(C)(C)C	4498.4	Semi standard non polar	33892256
Bafetinib,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C(C)(C)C	4176.5	Standard non polar	33892256
Bafetinib,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CC[C@H](N(C)C)C3)C(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN=CN=C2)=N1)[Si](C)(C)C(C)(C)C	5246.0	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 - Bafetinib 10V, Positive-QTOF	splash10-004i-0040390000-e87c0acc07a42ddb443c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 20V, Positive-QTOF	splash10-03g0-0390440000-52ebb49e5e879f1cfebd	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 40V, Positive-QTOF	splash10-01ri-2890100000-c2313e4460d8512f01cb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 10V, Negative-QTOF	splash10-004i-0100090000-2c0d7c69c6c6f0ca547a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 20V, Negative-QTOF	splash10-0200-3442290000-90d7133777a888520cb7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 40V, Negative-QTOF	splash10-0100-9550010000-798bb3e96f2f8f62118f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 10V, Positive-QTOF	splash10-004i-0000090000-962a71e30e420965bb57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 20V, Positive-QTOF	splash10-03fr-0810290000-c263f269687456bf7f48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 40V, Positive-QTOF	splash10-000i-4930150000-7ddeaa97cc30f1654a0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 10V, Negative-QTOF	splash10-004i-0000090000-85853253a5e2c3faaac8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 20V, Negative-QTOF	splash10-004i-0000390000-e4f8bbfc295433ff8c43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bafetinib 40V, Negative-QTOF	splash10-00di-0020980000-6caa32826aac550f9eec	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Bafetinib Inhibition of BCR-ABL		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11851

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9562515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bafetinib

METLIN ID

Not Available

PubChem Compound

11387605

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 Bafetinib (HMDB0240206)

MOL for HMDB0240206 (Bafetinib)

3D MOL for HMDB0240206 (Bafetinib)

3D SDF for HMDB0240206 (Bafetinib)

3D-SDF for HMDB0240206 (Bafetinib)

PDB for HMDB0240206 (Bafetinib)

3D PDB for HMDB0240206 (Bafetinib)

SMILES for HMDB0240206 (Bafetinib)

INCHI for HMDB0240206 (Bafetinib)

Structure for HMDB0240206 (Bafetinib)

3D Structure for HMDB0240206 (Bafetinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra