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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:09:30 UTC

Update Date

2021-09-26 22:54:59 UTC

HMDB ID

HMDB0246120

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide

Description

4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide, also known as SB-431542, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a small amount of articles have been published on 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1h-imidazol-2-yl)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05031418302D          

 29 33  0  0  0  0            999 V2000
    2.7833   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2955   -0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311    0.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -2.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  3  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  2  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  2  0  0  0  0
 27 21  2  0  0  0  0
 28 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0246120
     RDKit          3D
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide
 45 49  0  0  0  0  0  0  0  0999 V2000
   -7.6646    2.2168   -0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648    0.9095   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -0.0611   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    0.6631   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    1.6877   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    1.4868   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    0.1926   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.1005   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.3103    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.1717    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -2.2390    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -2.4145   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -3.4270   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -4.2421    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -4.0606    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -3.0634    1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.2011   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.7795   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    1.5236   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.1079   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.9452   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    1.2083    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    0.6151    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    1.2033    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    1.7539    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    2.4068   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.8353   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.8346   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.6299   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    3.0484    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198    2.3794   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    2.7242   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    2.3083   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -1.7428   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -3.5575   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -5.0276    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -4.6940    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    1.6749   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    2.6885   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.0463    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    2.4681    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    0.9424    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.8696   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -1.8581    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -1.4519   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
 27  8  1  0
 16 11  1  0
 23 18  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
M  END


  Mrv0541 05031418302D          

 29 33  0  0  0  0            999 V2000
    2.7833   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2955   -0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311    0.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -2.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  3  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  2  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  2  0  0  0  0
 27 21  2  0  0  0  0
 28 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246120

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC2=C(OCO2)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)

> <INCHI_KEY>
FHYUGAJXYORMHI-UHFFFAOYSA-N

> <FORMULA>
C22H16N4O3

> <MOLECULAR_WEIGHT>
384.3874

> <EXACT_MASS>
384.122240398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19718649390583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.1218998763333334

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.327866956787624

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.90370969174329

> <JCHEM_PKA_STRONGEST_BASIC>
2.441445560939662

> <JCHEM_POLAR_SURFACE_AREA>
103.12

> <JCHEM_REFRACTIVITY>
116.2087

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-3H-imidazol-2-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246120
     RDKit          3D
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide
 45 49  0  0  0  0  0  0  0  0999 V2000
   -7.6646    2.2168   -0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648    0.9095   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -0.0611   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    0.6631   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    1.6877   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    1.4868   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    0.1926   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.1005   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.3103    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.1717    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -2.2390    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -2.4145   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -3.4270   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -4.2421    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -4.0606    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -3.0634    1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.2011   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.7795   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    1.5236   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.1079   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.9452   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    1.2083    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    0.6151    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    1.2033    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    1.7539    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    2.4068   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.8353   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.8346   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.6299   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    3.0484    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198    2.3794   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    2.7242   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    2.3083   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -1.7428   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -3.5575   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -5.0276    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -4.6940    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    1.6749   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    2.6885   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.0463    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    2.4681    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    0.9424    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.8696   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -1.8581    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -1.4519   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
 27  8  1  0
 16 11  1  0
 23 18  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   16                                                       
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   17                                                       
CONECT   10    2   24                                                       
CONECT   11   15   18                                                       
CONECT   12   28   29                                                       
CONECT   13    4    5   21                                                  
CONECT   14    6    7   22                                                  
CONECT   15    8   11   19                                                  
CONECT   16    3   20   24                                                  
CONECT   17    9   18   28                                                  
CONECT   18   11   17   29                                                  
CONECT   19   15   20   25                                                  
CONECT   20   16   19   26                                                  
CONECT   21   13   23   27                                                  
CONECT   22   14   25   26                                                  
CONECT   23   21                                                            
CONECT   24   10   16                                                       
CONECT   25   19   22                                                       
CONECT   26   20   22                                                       
CONECT   27   21                                                            
CONECT   28   12   17                                                       
CONECT   29   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0246120
HETATM    1  N1  UNL     1      -7.665   2.217  -0.199  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.165   0.909  -0.130  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.942  -0.061  -0.089  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.713   0.663  -0.107  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.804   1.688  -0.147  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.438   1.487  -0.126  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.961   0.193  -0.062  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.541  -0.101  -0.036  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.963  -1.310   0.025  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.379  -1.172   0.030  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.371  -2.239   0.088  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.253  -2.415  -0.964  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.189  -3.427  -0.903  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.222  -4.242   0.209  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.339  -4.061   1.252  1.00  0.00           C  
HETATM   16  N3  UNL     1       1.442  -3.063   1.156  1.00  0.00           N  
HETATM   17  C13 UNL     1       0.609   0.201  -0.031  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.948   0.779  -0.046  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.327   1.524  -1.140  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.572   2.108  -1.241  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.473   1.945  -0.214  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.109   1.208   0.878  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.843   0.615   0.979  1.00  0.00           C  
HETATM   24  O2  UNL     1       5.199   1.203   1.760  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.297   1.754   1.068  1.00  0.00           C  
HETATM   26  O3  UNL     1       5.762   2.407  -0.049  1.00  0.00           O  
HETATM   27  N4  UNL     1      -0.576   0.835  -0.071  1.00  0.00           N  
HETATM   28  C21 UNL     1      -3.855  -0.835  -0.021  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.217  -0.630  -0.042  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.135   3.048   0.133  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.620   2.379  -0.603  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.150   2.724  -0.198  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.728   2.308  -0.158  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.172  -1.743  -1.801  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.877  -3.557  -1.732  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.963  -5.028   0.233  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.349  -4.694   2.140  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.640   1.675  -1.974  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.811   2.689  -2.140  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.582   0.046   1.838  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.814   2.468   1.751  1.00  0.00           H  
HETATM   42  H13 UNL     1       7.009   0.942   0.785  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.689   1.870  -0.119  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.480  -1.858   0.029  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.913  -1.452  -0.010  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3    3    4
CONECT    4    5    5   29
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   28
CONECT    8    9    9   27
CONECT    9   10
CONECT   10   11   17   17
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   17   18   27
CONECT   18   19   19   23
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   40
CONECT   24   25
CONECT   25   26   41   42
CONECT   27   43
CONECT   28   29   29   44
CONECT   29   45
END

HMDB0246120
     RDKit          3D
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide
 45 49  0  0  0  0  0  0  0  0999 V2000
   -7.6646    2.2168   -0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648    0.9095   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421   -0.0611   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    0.6631   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    1.6877   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    1.4868   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    0.1926   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.1005   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.3103    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.1717    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -2.2390    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -2.4145   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -3.4270   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -4.2421    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -4.0606    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -3.0634    1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.2011   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.7795   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    1.5236   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.1079   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.9452   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    1.2083    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    0.6151    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    1.2033    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    1.7539    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    2.4068   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.8353   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.8346   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.6299   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    3.0484    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6198    2.3794   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    2.7242   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    2.3083   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -1.7428   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -3.5575   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -5.0276    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -4.6940    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    1.6749   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    2.6885   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.0463    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    2.4681    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    0.9424    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.8696   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -1.8581    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -1.4519   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
 27  8  1  0
 16 11  1  0
 23 18  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-(1,3-Benzodioxole-5-yl)-5-(2-pyridyl)-1H-imidazole-2-yl)benzamide	ChEBI
SB-431542	ChEBI
SB431542	ChEBI
4-(5-Benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide	HMDB

Chemical Formula

C₂₂H₁₆N₄O₃

Average Molecular Weight

384.3874

Monoisotopic Molecular Weight

384.122240398

IUPAC Name

4-[5-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide

Traditional Name

4-[4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-3H-imidazol-2-yl]benzamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC2=C(OCO2)C=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)

InChI Key

FHYUGAJXYORMHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

2-phenylimidazole
Benzamide
Benzodioxole
Benzoic acid or derivatives
2,4,5-trisubstituted-imidazole
Benzoyl
Trisubstituted imidazole
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Primary carboxylic acid amide
Carboxamide group
Oxacycle
Acetal
Azacycle
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
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	3.28	ALOGPS
logP	3.12	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	2.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.21 m³·mol⁻¹	ChemAxon
Polarizability	41.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	187.807	30932474
DeepCCS	[M-H]-	185.449	30932474
DeepCCS	[M-2H]-	218.726	30932474
DeepCCS	[M+Na]+	193.955	30932474
AllCCS	[M+H]+	193.0	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	191.5	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide	NC(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC2=C(OCO2)C=C1)C1=CC=CC=N1	4931.0	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide	NC(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC2=C(OCO2)C=C1)C1=CC=CC=N1	3645.9	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide	NC(=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC2=C(OCO2)C=C1)C1=CC=CC=N1	4260.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1	3870.2	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1	3759.6	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1	5200.2	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=C(C(N)=O)C=C2)=NC(C2=CC=CC=N2)=C1C1=CC=C2OCOC2=C1	3853.7	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=C(C(N)=O)C=C2)=NC(C2=CC=CC=N2)=C1C1=CC=C2OCOC2=C1	3576.3	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=C(C(N)=O)C=C2)=NC(C2=CC=CC=N2)=C1C1=CC=C2OCOC2=C1	5404.5	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1)[Si](C)(C)C	3803.9	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1)[Si](C)(C)C	3844.9	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1)[Si](C)(C)C	4958.2	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C)C=C1	3824.5	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C)C=C1	3686.0	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C)C=C1	4900.0	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3782.3	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3721.9	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	4660.4	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1	4077.7	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1	3970.4	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1	5216.1	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=C(C(N)=O)C=C2)=NC(C2=CC=CC=N2)=C1C1=CC=C2OCOC2=C1	4066.5	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=C(C(N)=O)C=C2)=NC(C2=CC=CC=N2)=C1C1=CC=C2OCOC2=C1	3808.2	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=C(C(N)=O)C=C2)=NC(C2=CC=CC=N2)=C1C1=CC=C2OCOC2=C1	5369.5	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	4176.4	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	4232.2	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	4927.7	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C(C)(C)C)C=C1	4165.3	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C(C)(C)C)C=C1	4095.5	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C(C)(C)C)C=C1	4928.7	Standard polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4270.2	Semi standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4298.3	Standard non polar	33892256
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C2=NC(C3=CC=CC=N3)=C(C3=CC=C4OCOC4=C3)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4739.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1019000000-8f6cb02e0464be75599a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide 10V, Positive-QTOF	splash10-000i-0009000000-e14b338320d03137906d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide 20V, Positive-QTOF	splash10-000i-0009000000-0c22ea52b4ce80abd5da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide 40V, Positive-QTOF	splash10-052o-0009000000-b1bac193b4f2ec27f2d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide 10V, Negative-QTOF	splash10-001i-0009000000-a85d2cec08bc17cda0f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide 20V, Negative-QTOF	splash10-001i-0009000000-2502635c73ffae75ef34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide 40V, Negative-QTOF	splash10-0lzc-0009000000-f6aff66236d3838d00c8	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3716512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

SB-431542

METLIN ID

Not Available

PubChem Compound

4521392

PDB ID

Not Available

ChEBI ID

91108

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 4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide (HMDB0246120)

MOL for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

3D MOL for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

3D SDF for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

3D-SDF for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

PDB for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

3D PDB for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

SMILES for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

INCHI for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

Structure for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

3D Structure for HMDB0246120 (4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra