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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:43:13 UTC

Update Date

2021-09-26 22:59:56 UTC

HMDB ID

HMDB0249216

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bindarit

Description

Bindarit belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Bindarit is an extremely weak basic (essentially neutral) compound (based on its pKa). Bindarit has been used in trials studying the prevention and treatment of Coronary Restenosis and Diabetic Nephropathy. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bindarit is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bindarit 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

HMDB0249216
     RDKit          3D
Bindarit
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.6106   -0.4912    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    0.6789   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    1.9015    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.7594   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -0.4246   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.4079   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.3213   -1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.7284   -0.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.9564   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -0.0015   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -0.1025    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    0.8055    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.8701   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    2.0010   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.0896   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -1.0610    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.4273    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -1.5782    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.3851    3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.0264    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.8782    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.7446   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.8381   -2.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813    0.7025   -1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.1886    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -1.0850    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.1680   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    2.8195   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    1.7048    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    1.9059    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.4715   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -1.3727   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.9498   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.2722   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -0.9337    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    0.6954    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    2.5861   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    2.8492   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    1.1687   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -1.6087    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -1.8418    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -1.4605    3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.8854    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -0.0928   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 21  6  1  0
 15 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 24 44  1  0
M  END


  Mrv1652310211601572D          

 24 26  0  0  0  0            999 V2000
    0.3963    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  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  2  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
M  END
> <DATABASE_ID>
HMDB0249216

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)

> <INCHI_KEY>
MTHORRSSURHQPZ-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.38

> <EXACT_MASS>
324.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07410151147616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.5812189346666656

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7635265236872577

> <JCHEM_PKA_STRONGEST_BASIC>
0.7297221755323573

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
102.23840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bindarit

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249216
     RDKit          3D
Bindarit
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.6106   -0.4912    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    0.6789   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    1.9015    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.7594   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -0.4246   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.4079   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.3213   -1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.7284   -0.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.9564   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -0.0015   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -0.1025    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    0.8055    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.8701   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    2.0010   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.0896   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -1.0610    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.4273    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -1.5782    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.3851    3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.0264    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.8782    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.7446   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.8381   -2.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813    0.7025   -1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.1886    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -1.0850    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.1680   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    2.8195   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    1.7048    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    1.9059    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.4715   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -1.3727   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.9498   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.2722   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -0.9337    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    0.6954    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    2.5861   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    2.8492   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    1.1687   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -1.6087    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -1.8418    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -1.4605    3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.8854    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -0.0928   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 21  6  1  0
 15 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       0.740   3.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.669   4.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.728   5.481   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.759   6.626   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.222   5.802   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.680   2.552   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.393  -3.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.887  -3.189   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16    9                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0249216
HETATM    1  C1  UNL     1       4.611  -0.491   0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.074   0.679  -0.513  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.493   1.901   0.346  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.684   0.759  -0.508  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.079  -0.425  -0.782  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.617  -0.408  -0.513  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.467  -0.321  -1.292  1.00  0.00           N  
HETATM    8  N2  UNL     1      -1.576  -0.728  -0.609  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.894  -0.956  -1.111  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.947  -0.001  -0.924  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.920  -0.102   0.088  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.943   0.805   0.211  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.036   1.870  -0.680  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.110   2.001  -1.670  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.100   1.090  -1.789  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.194  -1.061   0.644  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.874  -1.427   1.813  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.171  -1.578   2.988  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.202  -1.385   3.081  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.815  -1.026   1.873  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.129  -0.878   0.723  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.770   0.745  -1.760  1.00  0.00           C  
HETATM   23  O2  UNL     1       4.284   0.838  -2.912  1.00  0.00           O  
HETATM   24  O3  UNL     1       6.181   0.703  -1.708  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.362  -0.189   1.068  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.876  -1.085   0.829  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.193  -1.168  -0.388  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.386   2.820  -0.214  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.505   1.705   0.754  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.784   1.906   1.222  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.039  -0.471  -1.998  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.520  -1.373  -0.486  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.250  -1.950  -0.644  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.824  -1.272  -2.197  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.869  -0.934   0.788  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.703   0.695   0.990  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.867   2.586  -0.540  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.195   2.849  -2.358  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.359   1.169  -2.592  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.914  -1.609   1.786  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.653  -1.842   3.931  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.770  -1.460   3.985  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.890  -0.885   1.938  1.00  0.00           H  
HETATM   44  H20 UNL     1       6.601  -0.093  -1.280  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   22
CONECT    3   28   29   30
CONECT    4    5
CONECT    5    6   31   32
CONECT    6    7    7   21
CONECT    7    8
CONECT    8    9   16
CONECT    9   10   33   34
CONECT   10   11   11   15
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   39
CONECT   16   17   17   21
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   22   23   23   24
CONECT   24   44
END

HMDB0249216
     RDKit          3D
Bindarit
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.6106   -0.4912    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    0.6789   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    1.9015    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.7594   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -0.4246   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.4079   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.3213   -1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.7284   -0.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.9564   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -0.0015   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -0.1025    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    0.8055    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.8701   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    2.0010   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.0896   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -1.0610    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.4273    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -1.5782    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.3851    3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.0264    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.8782    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.7446   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.8381   -2.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813    0.7025   -1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.1886    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -1.0850    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.1680   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    2.8195   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    1.7048    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    1.9059    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.4715   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -1.3727   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.9498   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.2722   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -0.9337    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    0.6954    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    2.5861   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    2.8492   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    1.1687   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -1.6087    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -1.8418    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -1.4605    3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.8854    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -0.0928   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 21  6  1  0
 15 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AF 2838	ChEMBL
2-((1-Benzyl-1H-indazol-3-yl)methoxy)-2-methylpropionic acid	MeSH
2-((1-Benzyl-3-indazolyl)methoxy)-2-methylpropionic acid	MeSH
2-((-1-Benzyl-indazol-3-yl)methoxy)-2-methylpropionic acid	MeSH

Chemical Formula

C₁₉H₂₀N₂O₃

Average Molecular Weight

324.38

Monoisotopic Molecular Weight

324.147392512

IUPAC Name

2-[(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid

Traditional Name

bindarit

CAS Registry Number

Not Available

SMILES

CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)

InChI Key

MTHORRSSURHQPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazoles

Alternative Parents

Substituents

Benzopyrazole
Indazole
Monocyclic benzene moiety
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	3.58	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.24 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	203.456	30932474
DeepCCS	[M+Na]+	178.973	30932474
AllCCS	[M+H]+	177.0	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	181.2	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bindarit	CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O	3881.4	Standard polar	33892256
Bindarit	CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O	2513.4	Standard non polar	33892256
Bindarit	CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O	2446.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bindarit GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9140000000-a63665249e0a38c4a1e5	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bindarit GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bindarit GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bindarit GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bindarit LC-ESI-qTof , Positive-QTOF	splash10-00di-1090000000-a4fd52ed7ce3cd5d9a4a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bindarit LC-ESI-qTof , Positive-QTOF	splash10-0002-0049000000-467b8774aceed12b4d58	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bindarit , positive-QTOF	splash10-00di-1090000000-a4fd52ed7ce3cd5d9a4a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bindarit , positive-QTOF	splash10-0002-0049000000-467b8774aceed12b4d58	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 10V, Positive-QTOF	splash10-004i-5049000000-0ccc460d69e3f9ef871a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 20V, Positive-QTOF	splash10-0006-9051000000-152bd6cc6485f60e8cf4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 40V, Positive-QTOF	splash10-0006-9010000000-0eeeb6ee6ff0f4b94c9d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 10V, Negative-QTOF	splash10-0089-1494000000-bf6da9702739b548e765	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 20V, Negative-QTOF	splash10-0udi-3952000000-3e21d70800889f22ea56	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 40V, Negative-QTOF	splash10-0a4i-9600000000-45f2f15aaee4e1ee1e5b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 10V, Positive-QTOF	splash10-002o-7096000000-f4c490cb9f80b9eec94d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 20V, Positive-QTOF	splash10-000f-9180000000-e857d253b34a771042da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 40V, Positive-QTOF	splash10-0006-9000000000-4d37d9958839940a7625	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 10V, Negative-QTOF	splash10-004i-0092000000-2678e7f34d61a5396bc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 20V, Negative-QTOF	splash10-000i-0090000000-ad72d041a433924d8058	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bindarit 40V, Negative-QTOF	splash10-052r-0590000000-ed6aa3955569a7e04353	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

DB12739

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

Not Available

METLIN ID

Not Available

PubChem Compound

71354

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 Bindarit (HMDB0249216)

MOL for HMDB0249216 (Bindarit)

3D MOL for HMDB0249216 (Bindarit)

3D SDF for HMDB0249216 (Bindarit)

3D-SDF for HMDB0249216 (Bindarit)

PDB for HMDB0249216 (Bindarit)

3D PDB for HMDB0249216 (Bindarit)

SMILES for HMDB0249216 (Bindarit)

INCHI for HMDB0249216 (Bindarit)

Structure for HMDB0249216 (Bindarit)

3D Structure for HMDB0249216 (Bindarit)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra