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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:07:07 UTC

Update Date

2021-09-26 23:10:17 UTC

HMDB ID

HMDB0255472

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Navitoclax

Description

Navitoclax belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Navitoclax. This compound has been identified in human blood as reported by (PMID: 31557052 ). Navitoclax is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Navitoclax 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


  Mrv1652309112117072D          

 65 71  0  0  0  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2448   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 61 64  1  0  0  0  0
  2 65  1  0  0  0  0
M  END

HMDB0255472
     RDKit          3D
Navitoclax
120126  0  0  0  0  0  0  0  0999 V2000
  -11.6964    2.9708    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0980    1.7907    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7880    2.2387    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1485    0.7055    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5149   -0.6227    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6799   -0.9899    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8304   -2.3320   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1545   -2.6557   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2496   -3.9673   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0110   -4.9933   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   -6.6861   -1.4606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.6846   -4.6825    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5948   -3.3943    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9360   -0.0385   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902   -0.3138   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.0714   -0.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -0.2529   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -1.1329   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -0.9170   -0.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -0.3598   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.1613   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    0.4430   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    0.8712   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.5576    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.5859    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0465    3.0359   -0.9147 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2731    3.8650   -2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    4.0473    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.0071   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.0427    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    1.2269    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    0.3539   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.5010    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.4992    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -1.9171    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274   -1.9744    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296   -1.2751    1.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522   -1.9951    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5557   -0.0442    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5751   -0.5723   -4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    0.7110   -4.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2556   -0.9167   -3.7440 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    1.1210   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    0.6782    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    0.0820    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0189   -1.3201    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8691    1.3500    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3240    3.1663    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7098    2.4519    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1178    1.4505    3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6813    0.6031    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8650    0.9868    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0411    0.5509   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112117072D          

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M  END
> <DATABASE_ID>
HMDB0255472

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(NC(CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)

> <INCHI_KEY>
JLYAXFNOILIKPP-UHFFFAOYSA-N

> <FORMULA>
C47H55ClF3N5O6S3

> <MOLECULAR_WEIGHT>
974.61

> <EXACT_MASS>
973.2955102

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
101.50326991170711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
8.059312422583602

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.235333182680385

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.227588301520279

> <JCHEM_PKA_STRONGEST_BASIC>
8.28939764371017

> <JCHEM_POLAR_SURFACE_AREA>
128.35999999999999

> <JCHEM_REFRACTIVITY>
256.3621999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255472
     RDKit          3D
Navitoclax
120126  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.344  -1.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0     -10.669   1.540   0.000  0.00  0.00           N+0
HETATM   24  S   UNK     0     -12.003   2.310   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0     -12.773   0.976   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -11.233   3.644   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -17.338   5.390   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.672   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -20.005  10.010   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.673  10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -22.673  11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -21.339  12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.005  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0     -16.004   9.240   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   51  S   UNK     0     -17.338   2.310   0.000  0.00  0.00           S+0
HETATM   52  O   UNK     0     -18.108   3.644   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -16.568   0.976   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   55  F   UNK     0     -19.442   2.874   0.000  0.00  0.00           F+0
HETATM   56  F   UNK     0     -17.902   0.206   0.000  0.00  0.00           F+0
HETATM   57  F   UNK     0     -20.005   0.770   0.000  0.00  0.00           F+0
HETATM   58  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   64 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
HETATM   65  C   UNK     0       2.324  -1.130   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   65                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   51                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   34   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   29   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58    5   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   61                                                            
CONECT   65    2                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0255472
HETATM    1  C1  UNL     1     -11.696   2.971   0.451  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.098   1.791   1.183  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.788   2.239   2.610  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.148   0.705   1.257  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.515  -0.623   1.633  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.680  -0.990   0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.830  -2.332  -0.108  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.155  -2.656  -1.401  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.250  -3.967  -1.851  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.011  -4.993  -0.969  1.00  0.00           C  
HETATM   11 CL1  UNL     1     -11.108  -6.686  -1.461  1.00  0.00          CL  
HETATM   12  C11 UNL     1     -10.685  -4.683   0.338  1.00  0.00           C  
HETATM   13  C12 UNL     1     -10.595  -3.394   0.764  1.00  0.00           C  
HETATM   14  C13 UNL     1      -9.936  -0.039  -0.077  1.00  0.00           C  
HETATM   15  C14 UNL     1      -9.090  -0.314  -1.256  1.00  0.00           C  
HETATM   16  N1  UNL     1      -7.686  -0.071  -0.978  1.00  0.00           N  
HETATM   17  C15 UNL     1      -6.921  -0.253  -2.131  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.707  -1.133  -2.048  1.00  0.00           C  
HETATM   19  N2  UNL     1      -5.133  -0.917  -0.718  1.00  0.00           N  
HETATM   20  C17 UNL     1      -3.862  -0.360  -0.522  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.946  -0.161  -1.538  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.698   0.443  -1.315  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.317   0.871  -0.075  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.024   1.558   0.148  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.509   1.586   1.261  1.00  0.00           O  
HETATM   26  N3  UNL     1       0.585   2.188  -0.957  1.00  0.00           N  
HETATM   27  S1  UNL     1       2.047   3.036  -0.915  1.00  0.00           S  
HETATM   28  O2  UNL     1       2.273   3.865  -2.154  1.00  0.00           O  
HETATM   29  O3  UNL     1       1.987   4.047   0.228  1.00  0.00           O  
HETATM   30  C22 UNL     1       3.413   2.007  -0.586  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.090   2.043   0.611  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.210   1.227   0.856  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.694   0.354  -0.073  1.00  0.00           C  
HETATM   34  N4  UNL     1       6.783  -0.501   0.105  1.00  0.00           N  
HETATM   35  C26 UNL     1       7.935  -0.499   0.911  1.00  0.00           C  
HETATM   36  C27 UNL     1       8.400  -1.917   1.182  1.00  0.00           C  
HETATM   37  C28 UNL     1       9.627  -1.974   2.037  1.00  0.00           C  
HETATM   38  N5  UNL     1      10.730  -1.275   1.398  1.00  0.00           N  
HETATM   39  C29 UNL     1      11.152  -1.995   0.215  1.00  0.00           C  
HETATM   40  C30 UNL     1      12.431  -1.334  -0.251  1.00  0.00           C  
HETATM   41  O4  UNL     1      12.556  -0.044   0.264  1.00  0.00           O  
HETATM   42  C31 UNL     1      12.755  -0.033   1.626  1.00  0.00           C  
HETATM   43  C32 UNL     1      11.842  -1.078   2.275  1.00  0.00           C  
HETATM   44  C33 UNL     1       8.188   0.477   1.957  1.00  0.00           C  
HETATM   45  S2  UNL     1       8.247   2.188   1.301  1.00  0.00           S  
HETATM   46  C34 UNL     1       9.558   2.449   0.167  1.00  0.00           C  
HETATM   47  C35 UNL     1       9.357   2.223  -1.195  1.00  0.00           C  
HETATM   48  C36 UNL     1      10.354   2.416  -2.116  1.00  0.00           C  
HETATM   49  C37 UNL     1      11.596   2.843  -1.716  1.00  0.00           C  
HETATM   50  C38 UNL     1      11.826   3.075  -0.379  1.00  0.00           C  
HETATM   51  C39 UNL     1      10.806   2.875   0.550  1.00  0.00           C  
HETATM   52  C40 UNL     1       4.986   0.326  -1.293  1.00  0.00           C  
HETATM   53  S3  UNL     1       5.536  -0.793  -2.517  1.00  0.00           S  
HETATM   54  O5  UNL     1       6.979  -0.652  -2.831  1.00  0.00           O  
HETATM   55  O6  UNL     1       5.225  -2.203  -2.038  1.00  0.00           O  
HETATM   56  C41 UNL     1       4.575  -0.572  -4.002  1.00  0.00           C  
HETATM   57  F1  UNL     1       4.685   0.711  -4.512  1.00  0.00           F  
HETATM   58  F2  UNL     1       5.050  -1.487  -4.925  1.00  0.00           F  
HETATM   59  F3  UNL     1       3.256  -0.917  -3.744  1.00  0.00           F  
HETATM   60  C42 UNL     1       3.900   1.121  -1.524  1.00  0.00           C  
HETATM   61  C43 UNL     1      -2.217   0.678   0.950  1.00  0.00           C  
HETATM   62  C44 UNL     1      -3.452   0.082   0.735  1.00  0.00           C  
HETATM   63  C45 UNL     1      -6.019  -1.320   0.350  1.00  0.00           C  
HETATM   64  C46 UNL     1      -7.209  -0.368   0.283  1.00  0.00           C  
HETATM   65  C47 UNL     1      -9.869   1.350   0.456  1.00  0.00           C  
HETATM   66  H1  UNL     1     -12.500   3.464   1.036  1.00  0.00           H  
HETATM   67  H2  UNL     1     -12.138   2.681  -0.523  1.00  0.00           H  
HETATM   68  H3  UNL     1     -10.895   3.740   0.238  1.00  0.00           H  
HETATM   69  H4  UNL     1     -11.324   3.166   2.891  1.00  0.00           H  
HETATM   70  H5  UNL     1      -9.710   2.452   2.722  1.00  0.00           H  
HETATM   71  H6  UNL     1     -11.118   1.451   3.324  1.00  0.00           H  
HETATM   72  H7  UNL     1     -12.681   0.603   0.312  1.00  0.00           H  
HETATM   73  H8  UNL     1     -12.865   0.987   2.055  1.00  0.00           H  
HETATM   74  H9  UNL     1     -10.809  -0.505   2.477  1.00  0.00           H  
HETATM   75  H10 UNL     1     -12.316  -1.340   1.801  1.00  0.00           H  
HETATM   76  H11 UNL     1     -11.366  -1.871  -2.115  1.00  0.00           H  
HETATM   77  H12 UNL     1     -11.504  -4.202  -2.871  1.00  0.00           H  
HETATM   78  H13 UNL     1     -10.488  -5.479   1.071  1.00  0.00           H  
HETATM   79  H14 UNL     1     -10.343  -3.165   1.774  1.00  0.00           H  
HETATM   80  H15 UNL     1      -9.169  -1.353  -1.639  1.00  0.00           H  
HETATM   81  H16 UNL     1      -9.337   0.328  -2.139  1.00  0.00           H  
HETATM   82  H17 UNL     1      -6.550   0.753  -2.505  1.00  0.00           H  
HETATM   83  H18 UNL     1      -7.569  -0.696  -2.932  1.00  0.00           H  
HETATM   84  H19 UNL     1      -6.054  -2.184  -2.140  1.00  0.00           H  
HETATM   85  H20 UNL     1      -5.015  -0.902  -2.858  1.00  0.00           H  
HETATM   86  H21 UNL     1      -3.188  -0.486  -2.544  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.041   0.551  -2.175  1.00  0.00           H  
HETATM   88  H23 UNL     1       0.082   2.127  -1.894  1.00  0.00           H  
HETATM   89  H24 UNL     1       3.735   2.722   1.370  1.00  0.00           H  
HETATM   90  H25 UNL     1       5.627   1.320   1.841  1.00  0.00           H  
HETATM   91  H26 UNL     1       6.750  -1.413  -0.537  1.00  0.00           H  
HETATM   92  H27 UNL     1       8.769  -0.186   0.087  1.00  0.00           H  
HETATM   93  H28 UNL     1       8.613  -2.454   0.238  1.00  0.00           H  
HETATM   94  H29 UNL     1       7.613  -2.500   1.704  1.00  0.00           H  
HETATM   95  H30 UNL     1       9.942  -3.041   2.086  1.00  0.00           H  
HETATM   96  H31 UNL     1       9.453  -1.652   3.077  1.00  0.00           H  
HETATM   97  H32 UNL     1      10.378  -1.844  -0.562  1.00  0.00           H  
HETATM   98  H33 UNL     1      11.338  -3.068   0.406  1.00  0.00           H  
HETATM   99  H34 UNL     1      12.377  -1.231  -1.353  1.00  0.00           H  
HETATM  100  H35 UNL     1      13.334  -1.948  -0.052  1.00  0.00           H  
HETATM  101  H36 UNL     1      12.412   0.952   2.004  1.00  0.00           H  
HETATM  102  H37 UNL     1      13.815  -0.181   1.918  1.00  0.00           H  
HETATM  103  H38 UNL     1      11.506  -0.713   3.279  1.00  0.00           H  
HETATM  104  H39 UNL     1      12.410  -2.034   2.445  1.00  0.00           H  
HETATM  105  H40 UNL     1       7.443   0.457   2.758  1.00  0.00           H  
HETATM  106  H41 UNL     1       9.163   0.294   2.510  1.00  0.00           H  
HETATM  107  H42 UNL     1       8.385   1.888  -1.517  1.00  0.00           H  
HETATM  108  H43 UNL     1      10.215   2.243  -3.184  1.00  0.00           H  
HETATM  109  H44 UNL     1      12.396   2.997  -2.452  1.00  0.00           H  
HETATM  110  H45 UNL     1      12.820   3.413  -0.110  1.00  0.00           H  
HETATM  111  H46 UNL     1      11.046   3.074   1.583  1.00  0.00           H  
HETATM  112  H47 UNL     1       3.371   1.084  -2.469  1.00  0.00           H  
HETATM  113  H48 UNL     1      -1.939   1.006   1.945  1.00  0.00           H  
HETATM  114  H49 UNL     1      -4.139  -0.051   1.572  1.00  0.00           H  
HETATM  115  H50 UNL     1      -6.379  -2.355   0.044  1.00  0.00           H  
HETATM  116  H51 UNL     1      -5.576  -1.392   1.339  1.00  0.00           H  
HETATM  117  H52 UNL     1      -6.826   0.588   0.758  1.00  0.00           H  
HETATM  118  H53 UNL     1      -8.009  -0.732   0.988  1.00  0.00           H  
HETATM  119  H54 UNL     1      -9.031   1.400   1.177  1.00  0.00           H  
HETATM  120  H55 UNL     1      -9.614   2.032  -0.387  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   65
CONECT    3   69   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   14   14
CONECT    7    8    8   13
CONECT    8    9   76
CONECT    9   10   10   77
CONECT   10   11   12
CONECT   12   13   13   78
CONECT   13   79
CONECT   14   15   65
CONECT   15   16   80   81
CONECT   16   17   64
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   63
CONECT   20   21   21   62
CONECT   21   22   86
CONECT   22   23   23   87
CONECT   23   24   61
CONECT   24   25   25   26
CONECT   26   27   88
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   30   31   31   60
CONECT   31   32   89
CONECT   32   33   33   90
CONECT   33   34   52
CONECT   34   35   91
CONECT   35   36   44   92
CONECT   36   37   93   94
CONECT   37   38   95   96
CONECT   38   39   43
CONECT   39   40   97   98
CONECT   40   41   99  100
CONECT   41   42
CONECT   42   43  101  102
CONECT   43  103  104
CONECT   44   45  105  106
CONECT   45   46
CONECT   46   47   47   51
CONECT   47   48  107
CONECT   48   49   49  108
CONECT   49   50  109
CONECT   50   51   51  110
CONECT   51  111
CONECT   52   53   60   60
CONECT   53   54   54   55   55
CONECT   53   56
CONECT   56   57   58   59
CONECT   60  112
CONECT   61   62   62  113
CONECT   62  114
CONECT   63   64  115  116
CONECT   64  117  118
CONECT   65  119  120
END

HMDB0255472
     RDKit          3D
Navitoclax
120126  0  0  0  0  0  0  0  0999 V2000
  -11.6964    2.9708    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0980    1.7907    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7880    2.2387    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1485    0.7055    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5149   -0.6227    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6799   -0.9899    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8304   -2.3320   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1545   -2.6557   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2496   -3.9673   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0110   -4.9933   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   -6.6861   -1.4606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.6846   -4.6825    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5948   -3.3943    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9360   -0.0385   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902   -0.3138   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.0714   -0.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -0.2529   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -1.1329   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -0.9170   -0.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -0.3598   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.1613   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    0.4430   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    0.8712   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.5576    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.5859    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    2.1880   -0.9572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    3.0359   -0.9147 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2731    3.8650   -2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    4.0473    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.0071   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.0427    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    1.2269    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    0.3539   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.5010    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.4992    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -1.9171    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274   -1.9744    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296   -1.2751    1.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522   -1.9951    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -1.3335   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₇H₅₅ClF₃N₅O₆S₃

Average Molecular Weight

974.61

Monoisotopic Molecular Weight

973.2955102

IUPAC Name

4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide

Traditional Name

4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide

CAS Registry Number

Not Available

SMILES

CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(NC(CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)

InChI Key

JLYAXFNOILIKPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aminobenzenesulfonamide
Aminobenzoic acid or derivatives
Benzenesulfonamide
Benzoic acid or derivatives
Benzenesulfonyl group
Aryl thioether
Benzoyl
Tertiary aliphatic/aromatic amine
Thiophenol ether
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Chlorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
N-alkylpiperazine
Alkylarylthioether
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Oxazinane
Morpholine
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfone
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Trihalomethane
Oxacycle
Azacycle
Thioether
Sulfenyl compound
Secondary amine
Carboxylic acid derivative
Dialkyl ether
Ether
Alkyl fluoride
Organic oxygen compound
Halomethane
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Alkyl halide
Organosulfur compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen 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)

Source

Exogenous

Exogenous (HMDB: HMDB0255472)

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	7.77	ALOGPS
logP	8.06	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	8.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	256.36 m³·mol⁻¹	ChemAxon
Polarizability	101.5 Å³	ChemAxon
Number of Rings	7	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]+	289.636	30932474
DeepCCS	[M-H]-	287.553	30932474
DeepCCS	[M-2H]-	321.584	30932474
DeepCCS	[M+Na]+	296.0	30932474
AllCCS	[M+H]+	288.0	32859911
AllCCS	[M+H-H2O]+	288.6	32859911
AllCCS	[M+NH4]+	287.4	32859911
AllCCS	[M+Na]+	287.3	32859911
AllCCS	[M-H]-	225.1	32859911
AllCCS	[M+Na-2H]-	229.3	32859911
AllCCS	[M+HCOO]-	233.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24644757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Navitoclax

METLIN ID

Not Available

PubChem Compound

25059310

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Navitoclax (HMDB0255472)

MOL for HMDB0255472 (Navitoclax)

3D MOL for HMDB0255472 (Navitoclax)

3D SDF for HMDB0255472 (Navitoclax)

3D-SDF for HMDB0255472 (Navitoclax)

PDB for HMDB0255472 (Navitoclax)

3D PDB for HMDB0255472 (Navitoclax)

SMILES for HMDB0255472 (Navitoclax)

INCHI for HMDB0255472 (Navitoclax)

Structure for HMDB0255472 (Navitoclax)

3D Structure for HMDB0255472 (Navitoclax)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices