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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:17:56 UTC

Update Date

2021-09-26 22:58:14 UTC

HMDB ID

HMDB0248129

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alectinib

Description

Alectinib, also known as AF 802 or CH 5424802, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on Alectinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alectinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alectinib 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 05041403262D          

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M  END

HMDB0248129
     RDKit          3D
Alectinib
 70 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05041403262D          

 36 41  0  0  0  0            999 V2000
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 34  9  1  0  0  0  0
 34 10  1  0  0  0  0
 34 26  1  0  0  0  0
 35 28  2  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248129

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

> <INCHI_KEY>
KDGFLJKFZUIJMX-UHFFFAOYSA-N

> <FORMULA>
C30H34N4O2

> <MOLECULAR_WEIGHT>
482.6166

> <EXACT_MASS>
482.268176352

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44980444171287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
4.887412174

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179198462281844

> <JCHEM_PKA_STRONGEST_BASIC>
6.970331520946023

> <JCHEM_POLAR_SURFACE_AREA>
72.36

> <JCHEM_REFRACTIVITY>
155.1128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248129
     RDKit          3D
Alectinib
 70 75  0  0  0  0  0  0  0  0999 V2000
    1.5665   -1.0967   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.0002   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -1.2117   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -1.2731   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.5750   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    0.2214    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    0.2733    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -0.4326    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -0.3475    0.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -1.4810    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -1.7164    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.4704    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.2545    1.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -1.3359    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500   -0.9158    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    0.0361   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    1.2158   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.9820    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.7003   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.9035    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    1.0001    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.4572    2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    2.4739    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306    0.8619    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    1.4442    1.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129    1.0531    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9548    1.3352    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8293    0.7599   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2435    1.0489   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3735    1.2747   -0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366   -0.0899   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   -0.3853   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459    0.1968   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.0868   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -0.6568   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.3925   -2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.0338   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.2732   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -1.3011   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.6457   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.7011   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -1.8772   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.8882    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -2.3924    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.2237    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -2.4647   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -2.2549    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.7659   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -2.1808    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -1.7849    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -0.5220    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612   -1.8059   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.7352   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437    1.8662    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    0.9320    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    1.8724    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.5956   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    0.6051   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    1.6080   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    1.3105    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -0.6163    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.0654    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    0.6252    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.0374    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    2.6271    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    2.8529    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    2.1017    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    2.0032    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0620   -0.5164   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437   -1.0562   -2.2442 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
  7  8  2  0
  8  9  1  0
  9 10  1  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
 12 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  3  0
 28 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
  8  3  1  0
 20  9  1  0
 34 24  2  0
 35  5  1  0
 18 13  1  0
 33 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 27 68  1  0
 31 69  1  0
 32 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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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
CONECT    1    4                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4    1   20                                                       
CONECT    5    6   19                                                       
CONECT    6    5   22                                                       
CONECT    7    9   21                                                       
CONECT    8   10   21                                                       
CONECT    9    7   34                                                       
CONECT   10    8   34                                                       
CONECT   11   13   33                                                       
CONECT   12   14   33                                                       
CONECT   13   11   36                                                       
CONECT   14   12   36                                                       
CONECT   15   19   25                                                       
CONECT   16   20   23                                                       
CONECT   17   24   26                                                       
CONECT   18   19   31                                                       
CONECT   19    5   15   18                                                  
CONECT   20    4   16   26                                                  
CONECT   21    7    8   33                                                  
CONECT   22    6   25   27                                                  
CONECT   23   16   24   28                                                  
CONECT   24   17   23   30                                                  
CONECT   25   15   22   32                                                  
CONECT   26   17   20   34                                                  
CONECT   27   22   28   29                                                  
CONECT   28   23   27   35                                                  
CONECT   29   27   30   32                                                  
CONECT   30    2    3   24   29                                             
CONECT   31   18                                                            
CONECT   32   25   29                                                       
CONECT   33   11   12   21                                                  
CONECT   34    9   10   26                                                  
CONECT   35   28                                                            
CONECT   36   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0248129
HETATM    1  C1  UNL     1       1.566  -1.097  -2.858  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.825  -2.000  -1.874  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.104  -1.212  -1.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.455  -1.273  -1.401  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.402  -0.575  -0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.082   0.221   0.359  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.752   0.273   0.708  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.245  -0.433   0.026  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.606  -0.347   0.460  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.322  -1.481   1.006  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.678  -1.716   0.433  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.443  -0.470   0.068  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.467  -0.254   1.025  1.00  0.00           N  
HETATM   14  C12 UNL     1       6.430  -1.336   0.998  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.750  -0.916   0.374  1.00  0.00           C  
HETATM   16  O1  UNL     1       7.604   0.036  -0.619  1.00  0.00           O  
HETATM   17  C14 UNL     1       7.067   1.216  -0.145  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.148   0.982   1.039  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.618   0.700  -0.308  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.338   0.903   0.403  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.055   1.000   1.141  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.973   0.457   2.574  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.685   2.474   1.198  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.431   0.862   0.664  1.00  0.00           C  
HETATM   25  N3  UNL     1      -5.551   1.444   1.156  1.00  0.00           N  
HETATM   26  C22 UNL     1      -6.613   1.053   0.429  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.955   1.335   0.492  1.00  0.00           C  
HETATM   28  C24 UNL     1      -8.829   0.760  -0.427  1.00  0.00           C  
HETATM   29  C25 UNL     1     -10.244   1.049  -0.372  1.00  0.00           C  
HETATM   30  N4  UNL     1     -11.374   1.275  -0.312  1.00  0.00           N  
HETATM   31  C26 UNL     1      -8.337  -0.090  -1.394  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.994  -0.385  -1.474  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.146   0.197  -0.552  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.791   0.087  -0.395  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.797  -0.657  -1.122  1.00  0.00           C  
HETATM   36  O2  UNL     1      -4.109  -1.392  -2.122  1.00  0.00           O  
HETATM   37  H1  UNL     1       1.377  -0.034  -2.574  1.00  0.00           H  
HETATM   38  H2  UNL     1       2.650  -1.273  -2.712  1.00  0.00           H  
HETATM   39  H3  UNL     1       1.317  -1.301  -3.909  1.00  0.00           H  
HETATM   40  H4  UNL     1       1.510  -2.646  -1.330  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.238  -2.701  -2.538  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.780  -1.877  -2.237  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.465   0.888   1.548  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.726  -2.392   0.986  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.424  -1.224   2.117  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.670  -2.465  -0.383  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.250  -2.255   1.260  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.997  -0.766  -0.890  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.035  -2.181   0.354  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.620  -1.785   1.988  1.00  0.00           H  
HETATM   51  H15 UNL     1       8.465  -0.522   1.121  1.00  0.00           H  
HETATM   52  H16 UNL     1       8.261  -1.806  -0.098  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.573   1.735  -0.988  1.00  0.00           H  
HETATM   54  H18 UNL     1       7.944   1.866   0.148  1.00  0.00           H  
HETATM   55  H19 UNL     1       6.857   0.932   1.926  1.00  0.00           H  
HETATM   56  H20 UNL     1       5.534   1.872   1.269  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.286   1.596  -0.294  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.359   0.605  -1.405  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.716   1.608  -0.197  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.437   1.311   1.429  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.705  -0.616   2.554  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.228   1.065   3.116  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.950   0.625   3.060  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.234   3.037   0.397  1.00  0.00           H  
HETATM   65  H29 UNL     1      -1.587   2.627   1.118  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.035   2.853   2.195  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.641   2.102   1.968  1.00  0.00           H  
HETATM   68  H32 UNL     1      -8.342   2.003   1.251  1.00  0.00           H  
HETATM   69  H33 UNL     1      -9.062  -0.516  -2.091  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.644  -1.056  -2.244  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    4    8
CONECT    4    5   42
CONECT    5    6    6   35
CONECT    6    7   21
CONECT    7    8    8   43
CONECT    8    9
CONECT    9   10   20
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   19   48
CONECT   13   14   18
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   18   53   54
CONECT   18   55   56
CONECT   19   20   57   58
CONECT   20   59   60
CONECT   21   22   23   24
CONECT   22   61   62   63
CONECT   23   64   65   66
CONECT   24   25   34   34
CONECT   25   26   67
CONECT   26   27   27   33
CONECT   27   28   68
CONECT   28   29   31   31
CONECT   29   30   30   30
CONECT   31   32   69
CONECT   32   33   33   70
CONECT   33   34
CONECT   34   35
CONECT   35   36   36
END

HMDB0248129
     RDKit          3D
Alectinib
 70 75  0  0  0  0  0  0  0  0999 V2000
    1.5665   -1.0967   -2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.0002   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -1.2117   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -1.2731   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.5750   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    0.2214    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    0.2733    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -0.4326    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -0.3475    0.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -1.4810    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -1.7164    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.4704    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.2545    1.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -1.3359    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500   -0.9158    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    0.0361   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    1.2158   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.9820    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.7003   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.9035    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    1.0001    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.4572    2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    2.4739    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306    0.8619    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    1.4442    1.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129    1.0531    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9548    1.3352    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8293    0.7599   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2435    1.0489   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3735    1.2747   -0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366   -0.0899   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   -0.3853   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459    0.1968   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.0868   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -0.6568   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.3925   -2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.0338   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.2732   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -1.3011   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.6457   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.7011   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -1.8772   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.8882    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -2.3924    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.2237    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -2.4647   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -2.2549    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.7659   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -2.1808    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -1.7849    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -0.5220    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612   -1.8059   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.7352   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437    1.8662    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    0.9320    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    1.8724    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.5956   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    0.6051   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    1.6080   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    1.3105    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -0.6163    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.0654    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    0.6252    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.0374    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    2.6271    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    2.8529    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    2.1017    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    2.0032    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0620   -0.5164   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437   -1.0562   -2.2442 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
  7  8  2  0
  8  9  1  0
  9 10  1  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
 12 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  3  0
 28 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
  8  3  1  0
 20  9  1  0
 34 24  2  0
 35  5  1  0
 18 13  1  0
 33 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 27 68  1  0
 31 69  1  0
 32 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AF 802	ChEBI
AF-802	ChEBI
CH 5424802	ChEBI
CH5424802	ChEBI
Alecensa	MeSH

Chemical Formula

C₃₀H₃₄N₄O₂

Average Molecular Weight

482.6166

Monoisotopic Molecular Weight

482.268176352

IUPAC Name

9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile

Traditional Name

9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

CAS Registry Number

Not Available

SMILES

CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O

InChI Identifier

InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

InChI Key

KDGFLJKFZUIJMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Naphthalene
Indole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aryl ketone
4-aminopiperidine
Morpholine
Oxazinane
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Vinylogous amide
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Oxacycle
Dialkyl ether
Ether
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
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	5.59	ALOGPS
logP	4.89	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	6.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	155.11 m³·mol⁻¹	ChemAxon
Polarizability	56.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.472	30932474
DeepCCS	[M-H]-	210.114	30932474
DeepCCS	[M-2H]-	242.999	30932474
DeepCCS	[M+Na]+	218.862	30932474
AllCCS	[M+H]+	219.1	32859911
AllCCS	[M+H-H2O]+	217.2	32859911
AllCCS	[M+NH4]+	220.8	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	218.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alectinib	CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O	4123.3	Standard polar	33892256
Alectinib	CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O	4246.8	Standard non polar	33892256
Alectinib	CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O	4662.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alectinib,1TMS,isomer #1	CCC1=CC2=C(C=C1N1CCC(N3CCOCC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2N1[Si](C)(C)C	4327.3	Semi standard non polar	33892256
Alectinib,1TMS,isomer #1	CCC1=CC2=C(C=C1N1CCC(N3CCOCC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2N1[Si](C)(C)C	4007.1	Standard non polar	33892256
Alectinib,1TMS,isomer #1	CCC1=CC2=C(C=C1N1CCC(N3CCOCC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2N1[Si](C)(C)C	5287.6	Standard polar	33892256
Alectinib,1TBDMS,isomer #1	CCC1=CC2=C(C=C1N1CCC(N3CCOCC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2N1[Si](C)(C)C(C)(C)C	4452.5	Semi standard non polar	33892256
Alectinib,1TBDMS,isomer #1	CCC1=CC2=C(C=C1N1CCC(N3CCOCC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2N1[Si](C)(C)C(C)(C)C	4238.8	Standard non polar	33892256
Alectinib,1TBDMS,isomer #1	CCC1=CC2=C(C=C1N1CCC(N3CCOCC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2N1[Si](C)(C)C(C)(C)C	5304.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alectinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-1004900000-efaa8f2e75e8ce131cc0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alectinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 10V, Positive-QTOF	splash10-00lr-0001900000-ddffd7ca623d69b38878	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 20V, Positive-QTOF	splash10-015a-0127900000-e245d0d49bb9e9201335	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 40V, Positive-QTOF	splash10-0002-1964100000-de42339cedcfd15360fd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 10V, Negative-QTOF	splash10-001i-0000900000-ef4a147baa13824fb48a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 20V, Negative-QTOF	splash10-001i-1100900000-caa053262cb09cb43349	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 40V, Negative-QTOF	splash10-000f-8301900000-9d39bdcc2f583bb635da	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 10V, Positive-QTOF	splash10-001i-0000900000-74b84071d695ccc8de65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 20V, Positive-QTOF	splash10-001i-0000900000-c5ec2001e0336ecf6ec7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 40V, Positive-QTOF	splash10-05r9-3715900000-23a373d530e2d8a828cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 10V, Negative-QTOF	splash10-001i-0000900000-73b918d5285324732096	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 20V, Negative-QTOF	splash10-001i-0000900000-9513aa6f73e9a0f72fea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alectinib 40V, Negative-QTOF	splash10-00vi-1006900000-706becb5401b67384770	2021-10-12	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

DB11363

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26326738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alectinib

METLIN ID

Not Available

PubChem Compound

49806720

PDB ID

Not Available

ChEBI ID

90936

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 Alectinib (HMDB0248129)

MOL for HMDB0248129 (Alectinib)

3D MOL for HMDB0248129 (Alectinib)

3D SDF for HMDB0248129 (Alectinib)

3D-SDF for HMDB0248129 (Alectinib)

PDB for HMDB0248129 (Alectinib)

3D PDB for HMDB0248129 (Alectinib)

SMILES for HMDB0248129 (Alectinib)

INCHI for HMDB0248129 (Alectinib)

Structure for HMDB0248129 (Alectinib)

3D Structure for HMDB0248129 (Alectinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra