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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:46:11 UTC

Update Date

2021-09-26 23:12:00 UTC

HMDB ID

HMDB0256380

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide

Description

8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide, also known as 5-chloro-N-[1-(4-fluorophenyl)-3-(C-hydroxycarbonimidoyl)-1H,4H,5H-benzo[g]indazol-8-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboximidate or PHA 408, belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review a small amount of articles have been published on 8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1h-benzo[g]indazole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide 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

  Mrv1652309112118462D          

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M  END

HMDB0256380
     RDKit          3D
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5...
 67 72  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112118462D          

 40 45  0  0  0  0            999 V2000
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    3.1528    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    4.2989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    1.7377    0.0000 Cl  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  2  0  0  0  0
 17 39  1  0  0  0  0
 11 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256380

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=NC=C(Cl)C(=C1)C(=O)NC1=CC2=C(CCC3=C2N(N=C3C(N)=O)C2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)

> <INCHI_KEY>
ZLEZHGHFWIHCGU-UHFFFAOYSA-N

> <FORMULA>
C29H27ClFN7O2

> <MOLECULAR_WEIGHT>
560.03

> <EXACT_MASS>
559.189879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
58.419469795849764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-carbamoyl-1-(4-fluorophenyl)-1H,4H,5H-benzo[g]indazol-8-yl]-5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.596478263000002

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.768752298506293

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.389417108753062

> <JCHEM_PKA_STRONGEST_BASIC>
7.3144593661611434

> <JCHEM_POLAR_SURFACE_AREA>
109.37999999999998

> <JCHEM_REFRACTIVITY>
155.6099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-carbamoyl-1-(4-fluorophenyl)-4H,5H-benzo[g]indazol-8-yl]-5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256380
     RDKit          3D
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5...
 67 72  0  0  0  0  0  0  0  0999 V2000
    8.0781    2.7026    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    2.1839    1.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090    2.1320   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.9421   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.2103    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -1.2703    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -1.3087   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -2.3483   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -2.3538   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -2.8903   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.8065   -0.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.7572   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -2.4749   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -2.4038   -2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.5677   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.8463   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.9199   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    0.0367   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    0.1056   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831    0.9999   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471    1.4007   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081    2.3369   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4227    0.9218   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336    1.4111    0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    0.8230    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    1.1329    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.4470    2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    0.7786    3.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    1.8435    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    2.2137    4.1517 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.5549    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    2.2061    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -0.6292   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -1.5061   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -3.3943    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -4.7628    0.8406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -3.3589    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -2.3226    1.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -0.2670    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    1.0323    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    3.7702    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    2.6509    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    2.1480    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    3.0405   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    2.3168   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    1.1704   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    0.6073   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -0.4935   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -1.3737    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -3.1491   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -2.9639   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.3807    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309    2.0910    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7455    3.2530   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -0.3869    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    0.2242    4.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    3.3832    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    2.7478    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    0.0582   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -1.2616   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -1.2333   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -2.5862   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -4.1594    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -0.3280    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -1.0923    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.1021    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.0388    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 19 33  1  0
 33 34  1  0
  8 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  1  0
 40  2  1  0
 38  6  1  0
 17 12  1  0
 25 18  1  0
 32 26  1  0
 34 15  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 22 53  1  0
 22 54  1  0
 27 55  1  0
 28 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 37 63  1  0
 39 64  1  0
 39 65  1  0
 40 66  1  0
 40 67  1  0
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       9.257  12.743   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.985  11.386   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.524  11.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.252   9.981   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.441   8.672   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.901   8.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.173  10.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.168   7.315   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.708   7.267   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.436   5.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.624   4.601   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.085   4.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.357   6.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.274   3.340   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.002   1.983   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       9.735   3.388   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.039   2.042   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.614   1.460   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.824  -2.586   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.102  -0.549   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.406   3.538   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.295   4.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.662   6.099   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.141   6.529   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.252   5.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.885   3.968   0.000  0.00  0.00           C+0
HETATM   37  F   UNK     0       5.508   8.025   0.000  0.00  0.00           F+0
HETATM   38  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM   40 Cl   UNK     0      14.352   3.244   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   20   39                                                       
CONECT   39   38   17                                                       
CONECT   40   11                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0256380
HETATM    1  C1  UNL     1       8.078   2.703   0.945  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.726   2.184   1.137  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.009   2.132  -0.068  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.210   0.942  -0.376  1.00  0.00           C  
HETATM    5  N2  UNL     1       5.407  -0.210   0.440  1.00  0.00           N  
HETATM    6  C4  UNL     1       4.463  -1.270   0.494  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.310  -1.309  -0.239  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.405  -2.348  -0.170  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.161  -2.354  -0.985  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.269  -2.890  -2.110  1.00  0.00           O  
HETATM   11  N3  UNL     1      -0.022  -1.806  -0.530  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.257  -1.757  -1.201  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.532  -2.475  -2.341  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.737  -2.404  -2.991  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.737  -1.568  -2.478  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.478  -0.846  -1.340  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.268  -0.920  -0.692  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.508   0.037  -0.784  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.718   0.106  -1.440  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.483   1.000  -0.707  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.847   1.401  -1.010  1.00  0.00           C  
HETATM   22  N4  UNL     1      -8.508   2.337  -0.152  1.00  0.00           N  
HETATM   23  O2  UNL     1      -8.423   0.922  -2.015  1.00  0.00           O  
HETATM   24  N5  UNL     1      -5.734   1.411   0.313  1.00  0.00           N  
HETATM   25  N6  UNL     1      -4.511   0.823   0.276  1.00  0.00           N  
HETATM   26  C18 UNL     1      -3.578   1.133   1.271  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.471   0.447   2.462  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.562   0.779   3.438  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.710   1.844   3.234  1.00  0.00           C  
HETATM   30  F1  UNL     1      -0.801   2.214   4.152  1.00  0.00           F  
HETATM   31  C22 UNL     1      -1.780   2.555   2.064  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.706   2.206   1.086  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.070  -0.629  -2.649  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.029  -1.506  -3.191  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.683  -3.394   0.681  1.00  0.00           C  
HETATM   36 CL1  UNL     1       1.598  -4.763   0.841  1.00  0.00          CL  
HETATM   37  C27 UNL     1       3.847  -3.359   1.423  1.00  0.00           C  
HETATM   38  N7  UNL     1       4.696  -2.323   1.319  1.00  0.00           N  
HETATM   39  C28 UNL     1       6.641  -0.267   1.234  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.701   1.032   1.974  1.00  0.00           C  
HETATM   41  H1  UNL     1       8.050   3.770   0.618  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.665   2.651   1.883  1.00  0.00           H  
HETATM   43  H3  UNL     1       8.630   2.148   0.163  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.336   3.040  -0.113  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.734   2.317  -0.916  1.00  0.00           H  
HETATM   46  H6  UNL     1       4.102   1.170  -0.346  1.00  0.00           H  
HETATM   47  H7  UNL     1       5.367   0.607  -1.446  1.00  0.00           H  
HETATM   48  H8  UNL     1       3.077  -0.493  -0.913  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.009  -1.374   0.450  1.00  0.00           H  
HETATM   50  H10 UNL     1      -0.777  -3.149  -2.770  1.00  0.00           H  
HETATM   51  H11 UNL     1      -2.961  -2.964  -3.888  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.034  -0.381   0.182  1.00  0.00           H  
HETATM   53  H13 UNL     1      -8.731   2.091   0.828  1.00  0.00           H  
HETATM   54  H14 UNL     1      -8.746   3.253  -0.558  1.00  0.00           H  
HETATM   55  H15 UNL     1      -4.123  -0.387   2.647  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.497   0.224   4.366  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.127   3.383   1.890  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.785   2.748   0.155  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.415   0.058  -3.474  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.997  -1.262  -2.466  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.776  -1.233  -4.252  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.381  -2.586  -3.228  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.111  -4.159   2.107  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.466  -0.328   0.522  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.618  -1.092   1.956  1.00  0.00           H  
HETATM   66  H26 UNL     1       5.835   1.102   2.662  1.00  0.00           H  
HETATM   67  H27 UNL     1       7.617   1.039   2.628  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   40
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   39
CONECT    6    7    7   38
CONECT    7    8   48
CONECT    8    9   35   35
CONECT    9   10   10   11
CONECT   11   12   49
CONECT   12   13   13   17
CONECT   13   14   50
CONECT   14   15   15   51
CONECT   15   16   34
CONECT   16   17   17   18
CONECT   17   52
CONECT   18   19   19   25
CONECT   19   20   33
CONECT   20   21   24   24
CONECT   21   22   23   23
CONECT   22   53   54
CONECT   24   25
CONECT   25   26
CONECT   26   27   27   32
CONECT   27   28   55
CONECT   28   29   29   56
CONECT   29   30   31
CONECT   31   32   32   57
CONECT   32   58
CONECT   33   34   59   60
CONECT   34   61   62
CONECT   35   36   37
CONECT   37   38   38   63
CONECT   39   40   64   65
CONECT   40   66   67
END

HMDB0256380
     RDKit          3D
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5...
 67 72  0  0  0  0  0  0  0  0999 V2000
    8.0781    2.7026    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    2.1839    1.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090    2.1320   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.9421   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.2103    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -1.2703    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -1.3087   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -2.3483   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -2.3538   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -2.8903   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.8065   -0.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.7572   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -2.4749   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -2.4038   -2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.5677   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.8463   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.9199   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    0.0367   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    0.1056   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831    0.9999   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471    1.4007   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081    2.3369   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4227    0.9218   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336    1.4111    0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    0.8230    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    1.1329    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.4470    2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    0.7786    3.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    1.8435    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    2.2137    4.1517 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.5549    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    2.2061    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -0.6292   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -1.5061   -3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -3.3943    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -4.7628    0.8406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -3.3589    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -2.3226    1.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -0.2670    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    1.0323    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    3.7702    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    2.6509    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    2.1480    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    3.0405   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    2.3168   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    1.1704   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    0.6073   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -0.4935   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -1.3737    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -3.1491   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -2.9639   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.3807    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309    2.0910    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7455    3.2530   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -0.3869    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    0.2242    4.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    3.3832    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    2.7478    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    0.0582   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -1.2616   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -1.2333   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -2.5862   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -4.1594    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -0.3280    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -1.0923    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.1021    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.0388    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 19 33  1  0
 33 34  1  0
  8 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  1  0
 40  2  1  0
 38  6  1  0
 17 12  1  0
 25 18  1  0
 32 26  1  0
 34 15  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 22 53  1  0
 22 54  1  0
 27 55  1  0
 28 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 37 63  1  0
 39 64  1  0
 39 65  1  0
 40 66  1  0
 40 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Chloro-N-[1-(4-fluorophenyl)-3-(C-hydroxycarbonimidoyl)-1H,4H,5H-benzo[g]indazol-8-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboximidate	HMDB
PHA 408	HMDB
PHA-408	MeSH

Chemical Formula

C₂₉H₂₇ClFN₇O₂

Average Molecular Weight

560.03

Monoisotopic Molecular Weight

559.189879

IUPAC Name

N-[3-carbamoyl-1-(4-fluorophenyl)-1H,4H,5H-benzo[g]indazol-8-yl]-5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

Traditional Name

N-[3-carbamoyl-1-(4-fluorophenyl)-4H,5H-benzo[g]indazol-8-yl]-5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=NC=C(Cl)C(=C1)C(=O)NC1=CC2=C(CCC3=C2N(N=C3C(N)=O)C2=CC=C(F)C=C2)C=C1

InChI Identifier

InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)

InChI Key

ZLEZHGHFWIHCGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

Pyridinylpiperazine
N-arylpiperazine
Phenylpyrazole
Naphthalene
Pyridinecarboxamide
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Dialkylarylamine
Aminopyridine
Fluorobenzene
Halobenzene
N-methylpiperazine
N-alkylpiperazine
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Aryl chloride
Benzenoid
Pyridine
Imidolactam
Vinylogous halide
Azole
Pyrazole
Heteroaromatic compound
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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)

Source

Exogenous

Exogenous (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	4.03	ALOGPS
logP	4.6	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.61 m³·mol⁻¹	ChemAxon
Polarizability	58.42 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.146	30932474
DeepCCS	[M-H]-	226.116	30932474
DeepCCS	[M-2H]-	259.358	30932474
DeepCCS	[M+Na]+	234.059	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide	CN1CCN(CC1)C1=NC=C(Cl)C(=C1)C(=O)NC1=CC2=C(CCC3=C2N(N=C3C(N)=O)C2=CC=C(F)C=C2)C=C1	5837.1	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide	CN1CCN(CC1)C1=NC=C(Cl)C(=C1)C(=O)NC1=CC2=C(CCC3=C2N(N=C3C(N)=O)C2=CC=C(F)C=C2)C=C1	4806.7	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide	CN1CCN(CC1)C1=NC=C(Cl)C(=C1)C(=O)NC1=CC2=C(CCC3=C2N(N=C3C(N)=O)C2=CC=C(F)C=C2)C=C1	5269.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TMS,isomer #1	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C)=C(Cl)C=N2)CC1	5063.2	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TMS,isomer #1	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C)=C(Cl)C=N2)CC1	4420.9	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TMS,isomer #1	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C)=C(Cl)C=N2)CC1	6373.1	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TMS,isomer #2	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(N)=O)[Si](C)(C)C)=C(Cl)C=N2)CC1	4945.8	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TMS,isomer #2	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(N)=O)[Si](C)(C)C)=C(Cl)C=N2)CC1	4328.7	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TMS,isomer #2	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(N)=O)[Si](C)(C)C)=C(Cl)C=N2)CC1	6685.3	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	4828.8	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	4347.6	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	5972.9	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TMS,isomer #2	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	5014.5	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TMS,isomer #2	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	4572.4	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TMS,isomer #2	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	6070.5	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,3TMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	4821.7	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,3TMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	4452.6	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,3TMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=N2)CC1	5667.0	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TBDMS,isomer #1	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	5246.4	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TBDMS,isomer #1	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	4635.5	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TBDMS,isomer #1	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	6379.9	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TBDMS,isomer #2	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(N)=O)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	5096.3	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TBDMS,isomer #2	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(N)=O)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	4512.9	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,1TBDMS,isomer #2	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(N)=O)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	6674.3	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TBDMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	5123.5	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TBDMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	4692.3	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TBDMS,isomer #1	CN1CCN(C2=CC(C(=O)N(C3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	5997.1	Standard polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TBDMS,isomer #2	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	5326.0	Semi standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TBDMS,isomer #2	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	4890.6	Standard non polar	33892256
8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide,2TBDMS,isomer #2	CN1CCN(C2=CC(C(=O)NC3=CC=C4CCC5=C(C4=C3)N(C3=CC=C(F)C=C3)N=C5C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=N2)CC1	6044.3	Standard polar	33892256

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

11321741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22291652

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 8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide (HMDB0256380)

MOL for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

3D MOL for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

3D SDF for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

3D-SDF for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

PDB for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

3D PDB for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

SMILES for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

INCHI for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

Structure for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

3D Structure for HMDB0256380 (8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized