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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:29:17 UTC

Update Date

2021-09-26 23:13:54 UTC

HMDB ID

HMDB0257490

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Saracatinib

Description

Saracatinib, also known as az-10353926 or azd 0530, belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a significant number of articles have been published on Saracatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Saracatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Saracatinib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 05041405022D          

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M  END

HMDB0257490
     RDKit          3D
Saracatinib
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M  END


  Mrv0541 05041405022D          

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 22  3  1  0  0  0  0
 23 15  2  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 20  1  0  0  0  0
 29 16  2  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 27  2  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32  1  1  0  0  0  0
 32  6  1  0  0  0  0
 32  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 35 19  1  0  0  0  0
 36 17  1  0  0  0  0
 36 22  1  0  0  0  0
 37 17  1  0  0  0  0
 37 26  1  0  0  0  0
 38 18  1  0  0  0  0
 38 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257490

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)

> <INCHI_KEY>
OUKYUETWWIPKQR-UHFFFAOYSA-N

> <FORMULA>
C27H32ClN5O5

> <MOLECULAR_WEIGHT>
542.026

> <EXACT_MASS>
541.209196866

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.314665095251826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.1983316539999995

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.81006612198188

> <JCHEM_PKA_STRONGEST_BASIC>
8.1944666269469

> <JCHEM_POLAR_SURFACE_AREA>
90.44000000000003

> <JCHEM_REFRACTIVITY>
143.643

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257490
     RDKit          3D
Saracatinib
 70 75  0  0  0  0  0  0  0  0999 V2000
    8.5257   -0.3403    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157   -0.2798   -0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    0.9244   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    0.8862   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.2642   -1.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.2678   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.2032   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    0.9721   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.1145   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.1594   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.2771   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.6795   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.8584   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -3.1095    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -4.3038   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -4.1190   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -3.1439   -2.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -2.0606   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    1.4225    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.6012    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.6970    1.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644    1.0708    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.7184    3.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.1773    4.2736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.0878    4.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543    1.7966    3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    2.1552    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    1.7814    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    2.2415    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    3.0734    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6938    2.8500    1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    2.7659    2.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    3.6672    2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.4802    1.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    2.3696    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    2.2385    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183   -1.2855   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -1.4824   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -0.5474    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -1.0564   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206    0.6932   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    1.0474   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    1.8095   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.9103   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    1.7866   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -1.2374   -3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.5253   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -1.0728   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -0.1397   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.7220   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.8650   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -3.2182    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -3.0502    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -4.6052   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -5.2007   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -2.6226   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -3.5480   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -2.3891   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.1413   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.1823    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    0.8287    5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313    2.0785    4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657    4.1225    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    2.7777   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    4.5670    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    3.0001    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -2.2675   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -0.9494   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.8687    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.2389   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 20 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
 36  9  1  0
 18 13  1  0
 35 19  1  0
 28 22  1  0
 31 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 21 60  1  0
 25 61  1  0
 26 62  1  0
 30 63  1  0
 30 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3   20                                                       
CONECT    3    2   22                                                       
CONECT    4   11   18                                                       
CONECT    5   12   18                                                       
CONECT    6    8   32                                                       
CONECT    7    9   32                                                       
CONECT    8    6   33                                                       
CONECT    9    7   33                                                       
CONECT   10   13   33                                                       
CONECT   11    4   34                                                       
CONECT   12    5   34                                                       
CONECT   13   10   35                                                       
CONECT   14   19   21                                                       
CONECT   15   19   23                                                       
CONECT   16   29   30                                                       
CONECT   17   36   37                                                       
CONECT   18    4    5   38                                                  
CONECT   19   14   15   35                                                  
CONECT   20    2   25   28                                                  
CONECT   21   14   24   29                                                  
CONECT   22    3   26   36                                                  
CONECT   23   15   24   38                                                  
CONECT   24   21   23   27                                                  
CONECT   25   20   26   31                                                  
CONECT   26   22   25   37                                                  
CONECT   27   24   30   31                                                  
CONECT   28   20                                                            
CONECT   29   16   21                                                       
CONECT   30   16   27                                                       
CONECT   31   25   27                                                       
CONECT   32    1    6    7                                                  
CONECT   33    8    9   10                                                  
CONECT   34   11   12                                                       
CONECT   35   13   19                                                       
CONECT   36   17   22                                                       
CONECT   37   17   26                                                       
CONECT   38   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0257490
HETATM    1  C1  UNL     1       8.526  -0.340   0.138  1.00  0.00           C  
HETATM    2  N1  UNL     1       7.116  -0.280  -0.119  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.694   0.924  -0.759  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.235   0.886  -1.136  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.949  -0.264  -1.886  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.854  -0.268  -2.771  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.508  -0.203  -2.088  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.352   0.972  -1.316  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.149   1.114  -0.630  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.152   0.159  -0.688  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.064   0.277  -0.009  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.023  -0.680  -0.089  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.080  -1.858  -0.802  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.840  -3.109   0.032  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.326  -4.304  -0.765  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.281  -4.119  -2.128  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.151  -3.144  -2.556  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.404  -2.061  -1.523  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.242   1.423   0.749  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.443   1.601   1.450  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.508   0.697   1.466  1.00  0.00           N  
HETATM   22  C16 UNL     1      -4.664   1.071   2.251  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.719   0.718   3.582  1.00  0.00           C  
HETATM   24 CL1  UNL     1      -3.403  -0.177   4.274  1.00  0.00          CL  
HETATM   25  C18 UNL     1      -5.823   1.088   4.311  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.854   1.797   3.714  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.815   2.155   2.388  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.702   1.781   1.664  1.00  0.00           C  
HETATM   29  O4  UNL     1      -5.872   2.242   0.361  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.007   3.073   0.368  1.00  0.00           C  
HETATM   31  O5  UNL     1      -7.694   2.850   1.567  1.00  0.00           O  
HETATM   32  N4  UNL     1      -2.517   2.766   2.161  1.00  0.00           N  
HETATM   33  C23 UNL     1      -1.554   3.667   2.205  1.00  0.00           C  
HETATM   34  N5  UNL     1      -0.413   3.480   1.529  1.00  0.00           N  
HETATM   35  C24 UNL     1      -0.247   2.370   0.803  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.939   2.239   0.132  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.918  -1.286  -1.991  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.541  -1.482  -0.621  1.00  0.00           C  
HETATM   39  H1  UNL     1       8.644  -0.547   1.221  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.068  -1.056  -0.476  1.00  0.00           H  
HETATM   41  H3  UNL     1       8.921   0.693  -0.021  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.311   1.047  -1.688  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.925   1.810  -0.124  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.673   0.910  -0.165  1.00  0.00           H  
HETATM   45  H7  UNL     1       4.980   1.787  -1.748  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.874  -1.237  -3.336  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.927   0.525  -3.548  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.334  -1.073  -1.446  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.740  -0.140  -2.890  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.334  -0.722  -1.291  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.229  -1.865  -1.545  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.715  -3.218   0.110  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.295  -3.050   1.046  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.366  -4.605  -0.495  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.665  -5.201  -0.551  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.638  -2.623  -3.426  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.113  -3.548  -2.968  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.138  -2.389  -0.781  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.745  -1.141  -2.028  1.00  0.00           H  
HETATM   60  H22 UNL     1      -3.575  -0.182   1.006  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.894   0.829   5.349  1.00  0.00           H  
HETATM   62  H24 UNL     1      -7.731   2.079   4.316  1.00  0.00           H  
HETATM   63  H25 UNL     1      -6.666   4.122   0.309  1.00  0.00           H  
HETATM   64  H26 UNL     1      -7.629   2.778  -0.504  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.723   4.567   2.811  1.00  0.00           H  
HETATM   66  H28 UNL     1       1.730   3.000   0.180  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.498  -2.267  -2.306  1.00  0.00           H  
HETATM   68  H30 UNL     1       6.737  -0.949  -2.672  1.00  0.00           H  
HETATM   69  H31 UNL     1       5.807  -1.869   0.116  1.00  0.00           H  
HETATM   70  H32 UNL     1       7.339  -2.239  -0.731  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   38
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   37
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9
CONECT    9   10   10   36
CONECT   10   11   50
CONECT   11   12   19   19
CONECT   12   13
CONECT   13   14   18   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17
CONECT   17   18   56   57
CONECT   18   58   59
CONECT   19   20   35
CONECT   20   21   32   32
CONECT   21   22   60
CONECT   22   23   23   28
CONECT   23   24   25
CONECT   25   26   26   61
CONECT   26   27   62
CONECT   27   28   28   31
CONECT   28   29
CONECT   29   30
CONECT   30   31   63   64
CONECT   32   33
CONECT   33   34   34   65
CONECT   34   35
CONECT   35   36   36
CONECT   36   66
CONECT   37   38   67   68
CONECT   38   69   70
END

HMDB0257490
     RDKit          3D
Saracatinib
 70 75  0  0  0  0  0  0  0  0999 V2000
    8.5257   -0.3403    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157   -0.2798   -0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    0.9244   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    0.8862   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.2642   -1.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.2678   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.2032   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    0.9721   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.1145   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.1594   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.2771   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.6795   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.8584   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -3.1095    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -4.3038   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -4.1190   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -3.1439   -2.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -2.0606   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    1.4225    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.6012    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.6970    1.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644    1.0708    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.7184    3.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.1773    4.2736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.0878    4.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543    1.7966    3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    2.1552    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    1.7814    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    2.2415    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    3.0734    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6938    2.8500    1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    2.7659    2.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    3.6672    2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.4802    1.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    2.3696    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    2.2385    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183   -1.2855   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -1.4824   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -0.5474    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -1.0564   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206    0.6932   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    1.0474   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    1.8095   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.9103   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    1.7866   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -1.2374   -3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.5253   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -1.0728   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -0.1397   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.7220   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.8650   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -3.2182    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -3.0502    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -4.6052   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -5.2007   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -2.6226   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -3.5480   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -2.3891   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.1413   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.1823    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    0.8287    5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313    2.0785    4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657    4.1225    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    2.7777   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    4.5670    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    3.0001    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -2.2675   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -0.9494   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.8687    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.2389   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 20 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
 36  9  1  0
 18 13  1  0
 35 19  1  0
 28 22  1  0
 31 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 21 60  1  0
 25 61  1  0
 26 62  1  0
 30 63  1  0
 30 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AZ-10353926	ChEBI
AZD 0530	ChEBI
AZD-0530	ChEBI
AZD0530	ChEBI
N-(5-Chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methyl-1-piperazinyl)ethoxy]-5-[(tetrahydro-2H-pyran-4-yl)oxy]-4-quinazolinamine	ChEBI
N-(5-Chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(oxan-4-yl)oxy]quinazolin-4-amine	ChEBI
Saracatinibum	ChEBI
AZD0530 difumarate	MeSH
N-(5-chloro-1,3-Benzodioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-((tetrahydro- 2H-pyran-4-yl)oxy)quinazolin-4-amine bi((2E)-but-2-enedioate)	MeSH
N-(5-chloro-1,3-Benzodioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine	MeSH
Saracatinib difumerate	MeSH

Chemical Formula

C₂₇H₃₂ClN₅O₅

Average Molecular Weight

542.026

Monoisotopic Molecular Weight

541.209196866

IUPAC Name

N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

Traditional Name

N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

CAS Registry Number

Not Available

SMILES

CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1

InChI Identifier

InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)

InChI Key

OUKYUETWWIPKQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Benzodioxole
Alkyl aryl ether
Aminopyrimidine
N-methylpiperazine
N-alkylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Oxane
Piperazine
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Acetal
Azacycle
Oxacycle
Dialkyl ether
Ether
Organopnictogen compound
Amine
Organohalogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.53	ALOGPS
logP	3.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.64 m³·mol⁻¹	ChemAxon
Polarizability	57.31 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	220.1	30932474
DeepCCS	[M-H]-	217.704	30932474
DeepCCS	[M-2H]-	250.587	30932474
DeepCCS	[M+Na]+	226.012	30932474
AllCCS	[M+H]+	222.7	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	224.0	32859911
AllCCS	[M+Na]+	224.4	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saracatinib	CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1	5145.0	Standard polar	33892256
Saracatinib	CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1	4071.5	Standard non polar	33892256
Saracatinib	CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1	4619.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Saracatinib,1TMS,isomer #1	CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(N(C4=C(Cl)C=CC5=C4OCO5)[Si](C)(C)C)=NC=NC3=C2)CC1	4178.5	Semi standard non polar	33892256
Saracatinib,1TMS,isomer #1	CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(N(C4=C(Cl)C=CC5=C4OCO5)[Si](C)(C)C)=NC=NC3=C2)CC1	3841.1	Standard non polar	33892256
Saracatinib,1TMS,isomer #1	CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(N(C4=C(Cl)C=CC5=C4OCO5)[Si](C)(C)C)=NC=NC3=C2)CC1	5998.5	Standard polar	33892256
Saracatinib,1TBDMS,isomer #1	CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(N(C4=C(Cl)C=CC5=C4OCO5)[Si](C)(C)C(C)(C)C)=NC=NC3=C2)CC1	4330.0	Semi standard non polar	33892256
Saracatinib,1TBDMS,isomer #1	CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(N(C4=C(Cl)C=CC5=C4OCO5)[Si](C)(C)C(C)(C)C)=NC=NC3=C2)CC1	3982.2	Standard non polar	33892256
Saracatinib,1TBDMS,isomer #1	CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(N(C4=C(Cl)C=CC5=C4OCO5)[Si](C)(C)C(C)(C)C)=NC=NC3=C2)CC1	6009.8	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 - Saracatinib 10V, Positive-QTOF	splash10-0006-0201190000-9c6acd52117038e91dd1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracatinib 20V, Positive-QTOF	splash10-004l-3901320000-94b3a28097f2811546f5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracatinib 40V, Positive-QTOF	splash10-0fbi-9311100000-b6853469f40189530c79	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracatinib 10V, Negative-QTOF	splash10-0006-0100290000-9b5999df119d8525a3cf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracatinib 20V, Negative-QTOF	splash10-08fu-1303950000-dda0588be169f0e60a3d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracatinib 40V, Negative-QTOF	splash10-05fr-4429200000-ff6faf62e34a8e7bd7b7	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11805

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8477917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Saracatinib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

47458

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Saracatinib (HMDB0257490)

MOL for HMDB0257490 (Saracatinib)

3D MOL for HMDB0257490 (Saracatinib)

3D SDF for HMDB0257490 (Saracatinib)

3D-SDF for HMDB0257490 (Saracatinib)

PDB for HMDB0257490 (Saracatinib)

3D PDB for HMDB0257490 (Saracatinib)

SMILES for HMDB0257490 (Saracatinib)

INCHI for HMDB0257490 (Saracatinib)

Structure for HMDB0257490 (Saracatinib)

3D Structure for HMDB0257490 (Saracatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra