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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:42:43 UTC

Update Date

2022-11-23 21:54:22 UTC

HMDB ID

HMDB0249821

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ceritinib

Description

Ceritinib, also known as ZYKADIA, belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Ceritinib is a very strong basic compound (based on its pKa). Ceritinib is used for the treatment of adults with anaplastic lymphoma kinase (ALK)-positive metastatic non-small cell lung cancer (NSCLC) following failure (secondary to resistance or intolerance) of prior crizotinib therapy. About 4% of patients with NSCLC have a chromosomal rearrangement that generates a fusion gene between EML4 (echinoderm microtubule-associated protein-like 4) and ALK (anaplastic lymphoma kinase), which results in constitutive kinase activity that contributes to carcinogenesis and seems to drive the malignant phenotype. However, based on its mechanism of action, ceritinib may cause fetal harm when administered to pregnant women and should therefore be administered with effective contraception during treatment. Drug-induced hepatotoxicity also occurred in 27% of 255 patients, presenting as alanine aminotransferase (ALT) levels greater than 5 times the upper limit of normal (ULN). Diarrhea, nausea, vomiting, or abdominal pain occurred in 96% of 255 patients including severe cases in 14% of patients. Following treatment with crizotinib (a first-generation ALK inhibitor), most tumours develop drug resistance due to mutations in key "gatekeeper" residues of the enzyme. In vitro studies demonstrated that CYP3A was the major enzyme involved in the metabolic clearance of ceritinib. Following oral administration of a single 750 mg radiolabeled ceritinib dose, ceritinib as the parent compound was the main circulating component (82%) in human plasma. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ceritinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ceritinib 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


  Mrv1572001041615422D          

 38 41  0  0  0  0            999 V2000
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 34 38  1  0  0  0  0
M  END

HMDB0249821
     RDKit          3D
ceritinib
 74 77  0  0  0  0  0  0  0  0999 V2000
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 38 74  1  0
M  END


  Mrv1572001041615422D          

 38 41  0  0  0  0            999 V2000
   18.8497   -5.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8497   -6.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1352   -4.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1352   -6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207   -5.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207   -6.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5678   -6.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9918   -6.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7136   -8.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2773   -7.4052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5628   -7.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6898   -8.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1023   -7.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8483   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5628   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  5 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  7 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 21 22  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249821

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

> <INCHI_KEY>
VERWOWGGCGHDQE-UHFFFAOYSA-N

> <FORMULA>
C28H36ClN5O3S

> <MOLECULAR_WEIGHT>
558.14

> <EXACT_MASS>
557.2227389

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.32527700940867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.8052708939835584

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.61834334125873

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57916953570114

> <JCHEM_PKA_STRONGEST_BASIC>
10.074307542437316

> <JCHEM_POLAR_SURFACE_AREA>
105.24000000000001

> <JCHEM_REFRACTIVITY>
153.8568

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N2-[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249821
     RDKit          3D
ceritinib
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.9484   -3.3752    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -1.9492    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -1.6386    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -0.3606    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.0218    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.9099    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.2485    0.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -3.0677    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -2.4902    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -3.4870    0.6699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -1.0915    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -0.5759    0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    0.7887    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.8326    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1754    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    3.4966    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.4557    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    1.1275    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.1215    0.4342 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.6986    0.5851    0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -1.0085    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -1.0476   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -2.1151   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -0.1996   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.3970    0.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    0.7140    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.9433    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    3.1825    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    3.8954   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    4.1049    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    0.3637    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.9248    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838   -1.2621    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823    0.0231    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673   -0.3053    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -1.3167   -0.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4310   -1.5420   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -2.0627   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -3.8291   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -3.9798    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.5194    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -2.4860    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.0167    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -4.1483    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.2831    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.5929    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    3.9474    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    4.5448    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552    2.7213    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963   -1.5716   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897   -2.8941   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115   -1.6333   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -2.5364   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -0.8814   -3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.6418   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    0.1167   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    3.2858    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    4.7564   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    4.2978   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.1351   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    4.5344    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    4.9662    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    3.5754    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    1.1770    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469   -1.8373    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015    0.6504    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.5566   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6795    0.6732   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4000   -0.6246    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3394   -0.9906   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611   -2.3557   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2389   -0.6463   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -2.0075   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797   -3.1348   -0.8119 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 11 25  2  0
  4 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 32  2  1  0
 38 33  1  0
 25  6  1  0
 18 13  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
M  END

HEADER    PROTEIN                                 04-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-16         0                                  
HETATM    1  N   UNK     0      35.186  -9.973   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      35.186 -11.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.852  -9.203   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      33.852 -12.283   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      32.519  -9.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.519 -11.513   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      36.527 -12.269   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      31.185 -12.283   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      29.851 -11.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.518 -12.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.851  -9.973   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.184 -11.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.518  -9.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.184  -9.973   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      31.185  -9.203   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      36.528 -13.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.196 -14.580   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.863 -14.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.197 -16.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.865 -16.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.532 -16.889   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.534 -18.429   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.201 -19.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.868 -19.197   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.203 -20.740   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.870 -20.737   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      36.537 -21.509   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      39.196 -13.806   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      40.530 -14.575   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.865 -16.892   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.863 -13.803   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.532 -16.115   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      28.518 -13.823   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0      27.184 -14.593   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      29.288 -15.157   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      30.058 -13.823   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      25.850 -13.823   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.184 -16.133   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    7                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   15                                                  
CONECT    6    4    5    8                                                  
CONECT    7    2   16                                                       
CONECT    8    6    9                                                       
CONECT    9   10   11    8                                                  
CONECT   10    9   12   33                                                  
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
CONECT   15    5                                                            
CONECT   16   17   18    7                                                  
CONECT   17   16   19                                                       
CONECT   18   16   20   28                                                  
CONECT   19   17   21   30                                                  
CONECT   20   18   21                                                       
CONECT   21   19   20   22                                                  
CONECT   22   23   24   21                                                  
CONECT   23   22   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27   25   26                                                       
CONECT   28   18   29                                                       
CONECT   29   28   31   32                                                  
CONECT   30   19                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   10   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34                                                            
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0249821
HETATM    1  C1  UNL     1      -3.948  -3.375   0.405  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.545  -1.949   0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.177  -1.639   0.362  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.690  -0.361   0.296  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.325  -0.022   0.338  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.752  -0.910   0.412  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.656  -2.249   0.448  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.712  -3.068   0.525  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.970  -2.490   0.570  1.00  0.00           C  
HETATM   10 CL1  UNL     1       4.394  -3.487   0.670  1.00  0.00          CL  
HETATM   11  C8  UNL     1       3.144  -1.092   0.536  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.456  -0.576   0.586  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.781   0.789   0.567  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.871   1.833   0.614  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.269   3.175   0.636  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.594   3.497   0.612  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.491   2.456   0.565  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.140   1.128   0.541  1.00  0.00           C  
HETATM   19  S1  UNL     1       7.335  -0.122   0.434  1.00  0.00           S  
HETATM   20  O1  UNL     1       8.699   0.585   0.465  1.00  0.00           O  
HETATM   21  O2  UNL     1       7.271  -1.008   1.659  1.00  0.00           O  
HETATM   22  C15 UNL     1       7.304  -1.048  -1.052  1.00  0.00           C  
HETATM   23  C16 UNL     1       8.406  -2.115  -0.920  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.733  -0.200  -2.239  1.00  0.00           C  
HETATM   25  N4  UNL     1       2.018  -0.397   0.459  1.00  0.00           N  
HETATM   26  C18 UNL     1      -2.630   0.714   0.189  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.263   1.943   0.121  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.892   3.183   0.052  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.350   3.895  -1.244  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.332   4.105   1.194  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.973   0.364   0.160  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.436  -0.925   0.227  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.884  -1.262   0.192  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.682   0.023   0.116  1.00  0.00           C  
HETATM   35  C26 UNL     1      -8.167  -0.305   0.145  1.00  0.00           C  
HETATM   36  N5  UNL     1      -8.514  -1.317  -0.831  1.00  0.00           N  
HETATM   37  C27 UNL     1      -7.431  -1.542  -1.767  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.196  -2.063  -1.065  1.00  0.00           C  
HETATM   39  H1  UNL     1      -4.052  -3.829  -0.605  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.160  -3.980   0.928  1.00  0.00           H  
HETATM   41  H3  UNL     1      -4.867  -3.519   1.017  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.512  -2.486   0.444  1.00  0.00           H  
HETATM   43  H5  UNL     1      -0.080   1.017   0.312  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.638  -4.148   0.554  1.00  0.00           H  
HETATM   45  H7  UNL     1       5.245  -1.283   0.657  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.821   1.593   0.637  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.531   3.947   0.672  1.00  0.00           H  
HETATM   48  H10 UNL     1       5.937   4.545   0.629  1.00  0.00           H  
HETATM   49  H11 UNL     1       7.555   2.721   0.546  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.396  -1.572  -1.306  1.00  0.00           H  
HETATM   51  H13 UNL     1       7.990  -2.894  -0.226  1.00  0.00           H  
HETATM   52  H14 UNL     1       9.311  -1.633  -0.483  1.00  0.00           H  
HETATM   53  H15 UNL     1       8.603  -2.536  -1.913  1.00  0.00           H  
HETATM   54  H16 UNL     1       7.715  -0.881  -3.131  1.00  0.00           H  
HETATM   55  H17 UNL     1       7.027   0.642  -2.351  1.00  0.00           H  
HETATM   56  H18 UNL     1       8.789   0.117  -2.127  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.755   3.286   0.067  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.697   4.756  -1.385  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.389   4.298  -1.082  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.329   3.135  -2.029  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.332   4.534   0.993  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.639   4.966   1.282  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.328   3.575   2.159  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.715   1.177   0.078  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.147  -1.837   1.088  1.00  0.00           H  
HETATM   66  H28 UNL     1      -6.502   0.650   1.031  1.00  0.00           H  
HETATM   67  H29 UNL     1      -6.463   0.557  -0.817  1.00  0.00           H  
HETATM   68  H30 UNL     1      -8.679   0.673  -0.093  1.00  0.00           H  
HETATM   69  H31 UNL     1      -8.400  -0.625   1.185  1.00  0.00           H  
HETATM   70  H32 UNL     1      -9.339  -0.991  -1.381  1.00  0.00           H  
HETATM   71  H33 UNL     1      -7.761  -2.356  -2.455  1.00  0.00           H  
HETATM   72  H34 UNL     1      -7.239  -0.646  -2.381  1.00  0.00           H  
HETATM   73  H35 UNL     1      -5.355  -2.008  -1.787  1.00  0.00           H  
HETATM   74  H36 UNL     1      -6.380  -3.135  -0.812  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   32
CONECT    3    4   42
CONECT    4    5   26   26
CONECT    5    6   43
CONECT    6    7    7   25
CONECT    7    8
CONECT    8    9    9   44
CONECT    9   10   11
CONECT   11   12   25   25
CONECT   12   13   45
CONECT   13   14   14   18
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   18   49
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   23   24   50
CONECT   23   51   52   53
CONECT   24   54   55   56
CONECT   26   27   31
CONECT   27   28
CONECT   28   29   30   57
CONECT   29   58   59   60
CONECT   30   61   62   63
CONECT   31   32   32   64
CONECT   32   33
CONECT   33   34   38   65
CONECT   34   35   66   67
CONECT   35   36   68   69
CONECT   36   37   70
CONECT   37   38   71   72
CONECT   38   73   74
END

HMDB0249821
     RDKit          3D
ceritinib
 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.9484   -3.3752    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -1.9492    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -1.6386    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -0.3606    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.0218    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.9099    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.2485    0.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -3.0677    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -2.4902    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -3.4870    0.6699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -1.0915    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -0.5759    0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    0.7887    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.8326    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1754    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    3.4966    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.4557    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    1.1275    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.1215    0.4342 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.6986    0.5851    0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -1.0085    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -1.0476   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -2.1151   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -0.1996   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.3970    0.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    0.7140    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.9433    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    3.1825    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    3.8954   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    4.1049    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    0.3637    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.9248    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838   -1.2621    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823    0.0231    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673   -0.3053    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -1.3167   -0.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4310   -1.5420   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965   -2.0627   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -3.8291   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -3.9798    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.5194    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -2.4860    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.0167    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -4.1483    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.2831    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.5929    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    3.9474    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    4.5448    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552    2.7213    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963   -1.5716   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897   -2.8941   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115   -1.6333   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -2.5364   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -0.8814   -3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.6418   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    0.1167   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    3.2858    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    4.7564   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    4.2978   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.1351   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    4.5344    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    4.9662    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    3.5754    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    1.1770    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469   -1.8373    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015    0.6504    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.5566   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6795    0.6732   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4000   -0.6246    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3394   -0.9906   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611   -2.3557   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2389   -0.6463   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -2.0075   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797   -3.1348   -0.8119 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 11 25  2  0
  4 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 32  2  1  0
 38 33  1  0
 25  6  1  0
 18 13  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ceritinibum	ChEBI
ZYKADIA	ChEBI
5-Chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine	MeSH

Chemical Formula

C₂₈H₃₆ClN₅O₃S

Average Molecular Weight

558.14

Monoisotopic Molecular Weight

557.2227389

IUPAC Name

5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

Traditional Name

5-chloro-N2-[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1

InChI Identifier

InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

InChI Key

VERWOWGGCGHDQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Aniline or substituted anilines
Alkyl aryl ether
Aminopyrimidine
Halopyrimidine
Toluene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Sulfonyl
Sulfone
Secondary amine
Azacycle
Secondary aliphatic amine
Ether
Amine
Organochloride
Organohalogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.23	ALOGPS
logP	5.81	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.24 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.86 m³·mol⁻¹	ChemAxon
Polarizability	61.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	224.281	30932474
DeepCCS	[M-H]-	221.885	30932474
DeepCCS	[M-2H]-	254.77	30932474
DeepCCS	[M+Na]+	230.193	30932474
AllCCS	[M+H]+	231.3	32859911
AllCCS	[M+H-H2O]+	229.9	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	232.9	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	221.9	32859911
AllCCS	[M+HCOO]-	224.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ceritinib	CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1	5904.8	Standard polar	33892256
ceritinib	CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1	4231.0	Standard non polar	33892256
ceritinib	CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1	4522.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ceritinib,1TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	4140.4	Semi standard non polar	33892256
ceritinib,1TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	3855.6	Standard non polar	33892256
ceritinib,1TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	5847.6	Standard polar	33892256
ceritinib,1TMS,isomer #2	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1	4139.8	Semi standard non polar	33892256
ceritinib,1TMS,isomer #2	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1	3966.6	Standard non polar	33892256
ceritinib,1TMS,isomer #2	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1	5728.8	Standard polar	33892256
ceritinib,1TMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4457.6	Semi standard non polar	33892256
ceritinib,1TMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4057.4	Standard non polar	33892256
ceritinib,1TMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	6146.9	Standard polar	33892256
ceritinib,2TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	4030.8	Semi standard non polar	33892256
ceritinib,2TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	4055.9	Standard non polar	33892256
ceritinib,2TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	5284.5	Standard polar	33892256
ceritinib,2TMS,isomer #2	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4263.6	Semi standard non polar	33892256
ceritinib,2TMS,isomer #2	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4134.5	Standard non polar	33892256
ceritinib,2TMS,isomer #2	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	5701.9	Standard polar	33892256
ceritinib,2TMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4252.2	Semi standard non polar	33892256
ceritinib,2TMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4242.7	Standard non polar	33892256
ceritinib,2TMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	5599.7	Standard polar	33892256
ceritinib,3TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4159.2	Semi standard non polar	33892256
ceritinib,3TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	4322.4	Standard non polar	33892256
ceritinib,3TMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C)=N2)[Si](C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C)CC1	5199.4	Standard polar	33892256
ceritinib,1TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	4342.0	Semi standard non polar	33892256
ceritinib,1TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	4079.4	Standard non polar	33892256
ceritinib,1TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	5813.4	Standard polar	33892256
ceritinib,1TBDMS,isomer #2	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1	4349.3	Semi standard non polar	33892256
ceritinib,1TBDMS,isomer #2	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1	4199.7	Standard non polar	33892256
ceritinib,1TBDMS,isomer #2	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1	5710.1	Standard polar	33892256
ceritinib,1TBDMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4672.0	Semi standard non polar	33892256
ceritinib,1TBDMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4249.5	Standard non polar	33892256
ceritinib,1TBDMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	6198.3	Standard polar	33892256
ceritinib,2TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	4397.0	Semi standard non polar	33892256
ceritinib,2TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	4508.0	Standard non polar	33892256
ceritinib,2TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCNCC1	5277.1	Standard polar	33892256
ceritinib,2TBDMS,isomer #2	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4634.5	Semi standard non polar	33892256
ceritinib,2TBDMS,isomer #2	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4548.0	Standard non polar	33892256
ceritinib,2TBDMS,isomer #2	CC1=CC(N(C2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	5718.4	Standard polar	33892256
ceritinib,2TBDMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4620.6	Semi standard non polar	33892256
ceritinib,2TBDMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4672.6	Standard non polar	33892256
ceritinib,2TBDMS,isomer #3	CC1=CC(NC2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	5631.3	Standard polar	33892256
ceritinib,3TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4682.7	Semi standard non polar	33892256
ceritinib,3TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	4965.9	Standard non polar	33892256
ceritinib,3TBDMS,isomer #1	CC1=CC(N(C2=NC=C(Cl)C(N(C3=CC=CC=C3S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)=C(OC(C)C)C=C1C1CCN([Si](C)(C)C(C)(C)C)CC1	5248.1	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 - Ceritinib 10V, Positive-QTOF	splash10-0aor-0000190000-ec3fe583125a4f8437fa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 20V, Positive-QTOF	splash10-0002-2911770000-70b59eff35f9c63c4831	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 40V, Positive-QTOF	splash10-003u-4978200000-6e9ba19a13ad1592bc53	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 10V, Negative-QTOF	splash10-0a4i-0203090000-b4848201621f21c9c6c2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 20V, Negative-QTOF	splash10-00di-2294250000-414ce8ff4479b03c4b77	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 40V, Negative-QTOF	splash10-0a4i-5882900000-d02d7d390376cb2d421a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 10V, Positive-QTOF	splash10-0a4i-0000090000-a8721a270cd228dabb1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 20V, Positive-QTOF	splash10-0a4i-0000090000-213c574a81b6ca3bd9c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 40V, Positive-QTOF	splash10-0kuv-0012940000-a758c8be3af0bb3d08fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 10V, Negative-QTOF	splash10-0a4i-0000090000-2346fd19f3b7116c2b3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 20V, Negative-QTOF	splash10-0bw9-2000980000-1f100a2fb160892b34fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceritinib 40V, Negative-QTOF	splash10-06rx-9473640000-187cf2fe1bb3347947a3	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

DB09063

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ceritinib

METLIN ID

Not Available

PubChem Compound

57379345

PDB ID

Not Available

ChEBI ID

78432

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 Ceritinib (HMDB0249821)

MOL for HMDB0249821 (Ceritinib)

3D MOL for HMDB0249821 (Ceritinib)

3D SDF for HMDB0249821 (Ceritinib)

3D-SDF for HMDB0249821 (Ceritinib)

PDB for HMDB0249821 (Ceritinib)

3D PDB for HMDB0249821 (Ceritinib)

SMILES for HMDB0249821 (Ceritinib)

INCHI for HMDB0249821 (Ceritinib)

Structure for HMDB0249821 (Ceritinib)

3D Structure for HMDB0249821 (Ceritinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra