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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:29:22 UTC

Update Date

2021-09-26 23:11:39 UTC

HMDB ID

HMDB0256171

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Abexinostat

Description

Abexinostat belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on Abexinostat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Abexinostat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Abexinostat 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


  Mrv1652310211600552D          

 29 31  0  0  0  0            999 V2000
   -0.4768   -3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -3.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -0.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -0.3702    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  2  0  0  0  0
 13 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0256171
     RDKit          3D
Abexinostat
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.7185    1.7511   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    0.4137   -1.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    0.3932   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.1074   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.5779    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -1.0175    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.1187    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -1.4002    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -0.9439   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.0947   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.8781   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -1.0005   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.3538   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.7760   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.1437   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    0.9430   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673    1.6371    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    2.5075    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    1.3537   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    2.0207    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.3826    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.7478   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -1.3778    2.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.2131    2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.4709    3.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -1.2277    3.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191   -0.7338    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.4808    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -0.7150    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    1.8791   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    2.5326   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    1.8718    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.2821   -3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.4120   -3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.3906   -3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.9692   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.6681   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -0.7364   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -2.1239    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.3439    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.5635   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.1935   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -1.6297   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323   -0.5396   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611    0.6599   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    2.8494    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    2.2447    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1774   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.8566    4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -1.4226    4.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595   -0.5394    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.1308    0.3086 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 22 13  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END


  Mrv1652310211600552D          

 29 31  0  0  0  0            999 V2000
   -0.4768   -3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -3.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -0.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -0.3702    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  2  0  0  0  0
 13 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256171

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)

> <INCHI_KEY>
MAUCONCHVWBMHK-UHFFFAOYSA-N

> <FORMULA>
C21H23N3O5

> <MOLECULAR_WEIGHT>
397.431

> <EXACT_MASS>
397.163770853

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77271443461462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-1-benzofuran-2-carboxamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4293554534612478

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.942960482025203

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.826280230957142

> <JCHEM_PKA_STRONGEST_BASIC>
8.225045570750373

> <JCHEM_POLAR_SURFACE_AREA>
104.04

> <JCHEM_REFRACTIVITY>
108.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abexinostat

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256171
     RDKit          3D
Abexinostat
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.7185    1.7511   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    0.4137   -1.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    0.3932   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.1074   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.5779    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -1.0175    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.1187    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -1.4002    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -0.9439   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.0947   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.8781   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -1.0005   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.3538   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.7760   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.1437   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    0.9430   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673    1.6371    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    2.5075    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    1.3537   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    2.0207    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.3826    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.7478   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -1.3778    2.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.2131    2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.4709    3.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -1.2277    3.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191   -0.7338    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.4808    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -0.7150    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    1.8791   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    2.5326   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    1.8718    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.2821   -3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.4120   -3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.3906   -3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.9692   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.6681   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -0.7364   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -2.1239    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.3439    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.5635   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.1935   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -1.6297   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323   -0.5396   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611    0.6599   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    2.8494    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    2.2447    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1774   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.8566    4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -1.4226    4.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595   -0.5394    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.1308    0.3086 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 22 13  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  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      -0.890  -7.116   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.570  -5.610   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.714  -4.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.895  -5.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.215  -3.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.184  -2.483   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.356  -2.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.126  -1.149   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.356   0.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.184   0.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.954  -1.149   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.461  -1.469   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.622  -3.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.955  -3.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.289  -3.001   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.955  -5.311   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.289  -6.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.623  -5.311   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.623  -3.771   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.956  -3.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.956  -1.461   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.290  -0.691   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.624  -1.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.624  -3.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.290  -3.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.958  -0.691   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.958   0.849   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      13.291  -1.461   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      14.625  -0.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0256171
HETATM    1  C1  UNL     1      -4.718   1.751  -0.840  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.407   0.414  -1.350  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.382   0.393  -2.790  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.213  -0.107  -0.754  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.312  -0.578   0.636  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.259  -1.017   1.435  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.853  -1.119   1.171  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.120  -1.400   2.197  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.254  -0.944  -0.066  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.228  -1.095  -0.112  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.733  -0.878  -1.511  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.073  -1.000  -1.649  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.140  -0.354  -1.184  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.430  -0.776  -1.517  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.565  -0.144  -1.067  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.479   0.943  -0.260  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.667   1.637   0.231  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.568   2.508   1.142  1.00  0.00           O  
HETATM   19  N3  UNL     1       8.927   1.354  -0.295  1.00  0.00           N  
HETATM   20  O4  UNL     1      10.022   2.021   0.188  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.212   1.383   0.085  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.073   0.748  -0.368  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.787  -1.378   2.612  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.070  -1.213   2.637  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.996  -1.471   3.667  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.330  -1.228   3.472  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.719  -0.734   2.257  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.787  -0.481   1.242  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.444  -0.715   1.421  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.811   1.879  -0.944  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.201   2.533  -1.425  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.450   1.872   0.212  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.428   0.282  -3.150  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.785  -0.412  -3.214  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.026   1.391  -3.184  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.907  -0.969  -1.378  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.406   0.668  -0.795  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.681  -0.736  -0.951  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.486  -2.124   0.216  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.602  -0.344   0.588  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.149  -1.564  -2.193  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.428   0.194  -1.757  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.527  -1.630  -2.152  1.00  0.00           H  
HETATM   44  H15 UNL     1       7.532  -0.540  -1.372  1.00  0.00           H  
HETATM   45  H16 UNL     1       9.061   0.660  -1.037  1.00  0.00           H  
HETATM   46  H17 UNL     1       9.786   2.849   0.648  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.133   2.245   0.725  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.142   1.177  -0.058  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.650  -1.857   4.600  1.00  0.00           H  
HETATM   50  H21 UNL     1      -7.067  -1.423   4.265  1.00  0.00           H  
HETATM   51  H22 UNL     1      -7.760  -0.539   2.088  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.140  -0.131   0.309  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13
CONECT   13   14   14   22
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   21
CONECT   17   18   18   19
CONECT   19   20   45
CONECT   20   46
CONECT   21   22   22   47
CONECT   22   48
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   49
CONECT   26   27   27   50
CONECT   27   28   51
CONECT   28   29   29   52
END

HMDB0256171
     RDKit          3D
Abexinostat
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.7185    1.7511   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    0.4137   -1.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    0.3932   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.1074   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.5779    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -1.0175    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.1187    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -1.4002    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -0.9439   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.0947   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.8781   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -1.0005   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.3538   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.7760   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.1437   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    0.9430   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673    1.6371    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    2.5075    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    1.3537   -0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    2.0207    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.3826    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.7478   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -1.3778    2.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.2131    2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.4709    3.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -1.2277    3.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191   -0.7338    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.4808    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -0.7150    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    1.8791   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    2.5326   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    1.8718    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.2821   -3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.4120   -3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.3906   -3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.9692   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.6681   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -0.7364   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -2.1239    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.3439    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.5635   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.1935   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -1.6297   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323   -0.5396   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611    0.6599   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    2.8494    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    2.2447    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1774   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.8566    4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673   -1.4226    4.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595   -0.5394    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.1308    0.3086 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
 22 13  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PCI-24781abexinostat	ChEMBL
3-[(Dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-1-benzofuran-2-carboximidate	Generator

Chemical Formula

C₂₁H₂₃N₃O₅

Average Molecular Weight

397.431

Monoisotopic Molecular Weight

397.163770853

IUPAC Name

3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-1-benzofuran-2-carboxamide

Traditional Name

abexinostat

CAS Registry Number

Not Available

SMILES

CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO

InChI Identifier

InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)

InChI Key

MAUCONCHVWBMHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Benzoic acid or derivatives
2-heteroaryl carboxamide
Benzoyl
Phenol ether
Phenoxy compound
Furoic acid or derivatives
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Carboxamide group
Tertiary aliphatic amine
Hydroxamic acid
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen 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)

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	1.8	ALOGPS
logP	1.43	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.69 m³·mol⁻¹	ChemAxon
Polarizability	42.77 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]-	220.938	30932474
DeepCCS	[M+Na]+	196.165	30932474
AllCCS	[M+H]+	195.1	32859911
AllCCS	[M+H-H2O]+	192.5	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abexinostat	CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO	4293.0	Standard polar	33892256
Abexinostat	CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO	3601.5	Standard non polar	33892256
Abexinostat	CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO	3696.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Abexinostat,1TMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)NO)C=C2)[Si](C)(C)C)OC2=CC=CC=C12	3729.9	Semi standard non polar	33892256
Abexinostat,1TMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)NO)C=C2)[Si](C)(C)C)OC2=CC=CC=C12	3547.6	Standard non polar	33892256
Abexinostat,1TMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)NO)C=C2)[Si](C)(C)C)OC2=CC=CC=C12	4597.1	Standard polar	33892256
Abexinostat,1TMS,isomer #2	CN(C)CC1=C(C(=O)NCCOC2=CC=C(C(=O)N(O)[Si](C)(C)C)C=C2)OC2=CC=CC=C12	3623.7	Semi standard non polar	33892256
Abexinostat,1TMS,isomer #2	CN(C)CC1=C(C(=O)NCCOC2=CC=C(C(=O)N(O)[Si](C)(C)C)C=C2)OC2=CC=CC=C12	3341.3	Standard non polar	33892256
Abexinostat,1TMS,isomer #2	CN(C)CC1=C(C(=O)NCCOC2=CC=C(C(=O)N(O)[Si](C)(C)C)C=C2)OC2=CC=CC=C12	4603.0	Standard polar	33892256
Abexinostat,2TMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)N(O)[Si](C)(C)C)C=C2)[Si](C)(C)C)OC2=CC=CC=C12	3576.5	Semi standard non polar	33892256
Abexinostat,2TMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)N(O)[Si](C)(C)C)C=C2)[Si](C)(C)C)OC2=CC=CC=C12	3408.7	Standard non polar	33892256
Abexinostat,2TMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)N(O)[Si](C)(C)C)C=C2)[Si](C)(C)C)OC2=CC=CC=C12	4362.0	Standard polar	33892256
Abexinostat,1TBDMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)NO)C=C2)[Si](C)(C)C(C)(C)C)OC2=CC=CC=C12	3981.1	Semi standard non polar	33892256
Abexinostat,1TBDMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)NO)C=C2)[Si](C)(C)C(C)(C)C)OC2=CC=CC=C12	3687.3	Standard non polar	33892256
Abexinostat,1TBDMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)NO)C=C2)[Si](C)(C)C(C)(C)C)OC2=CC=CC=C12	4586.7	Standard polar	33892256
Abexinostat,1TBDMS,isomer #2	CN(C)CC1=C(C(=O)NCCOC2=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C2)OC2=CC=CC=C12	3867.8	Semi standard non polar	33892256
Abexinostat,1TBDMS,isomer #2	CN(C)CC1=C(C(=O)NCCOC2=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C2)OC2=CC=CC=C12	3501.8	Standard non polar	33892256
Abexinostat,1TBDMS,isomer #2	CN(C)CC1=C(C(=O)NCCOC2=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C2)OC2=CC=CC=C12	4596.7	Standard polar	33892256
Abexinostat,2TBDMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)OC2=CC=CC=C12	4018.9	Semi standard non polar	33892256
Abexinostat,2TBDMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)OC2=CC=CC=C12	3716.5	Standard non polar	33892256
Abexinostat,2TBDMS,isomer #1	CN(C)CC1=C(C(=O)N(CCOC2=CC=C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)OC2=CC=CC=C12	4426.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Abexinostat GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-3923000000-d5af87dab3736ac7deaf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abexinostat 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 - Abexinostat 10V, Positive-QTOF	splash10-0002-0915000000-3cc84e161549958f7ad2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abexinostat 20V, Positive-QTOF	splash10-000b-1922000000-c47f7e171b8b016c9ee2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abexinostat 40V, Positive-QTOF	splash10-001r-1900000000-fe6761684f03e7f52fe1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abexinostat 10V, Negative-QTOF	splash10-0002-1539000000-4a4ea9747f45a30197b6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abexinostat 20V, Negative-QTOF	splash10-0uka-3913000000-7e3f8d03e8dd4e97f565	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abexinostat 40V, Negative-QTOF	splash10-0a4l-8910000000-06c73df633d8c101fb17	2017-07-26	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

DB12565

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9924562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Abexinostat

METLIN ID

Not Available

PubChem Compound

Not Available

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 Abexinostat (HMDB0256171)

MOL for HMDB0256171 (Abexinostat)

3D MOL for HMDB0256171 (Abexinostat)

3D SDF for HMDB0256171 (Abexinostat)

3D-SDF for HMDB0256171 (Abexinostat)

PDB for HMDB0256171 (Abexinostat)

3D PDB for HMDB0256171 (Abexinostat)

SMILES for HMDB0256171 (Abexinostat)

INCHI for HMDB0256171 (Abexinostat)

Structure for HMDB0256171 (Abexinostat)

3D Structure for HMDB0256171 (Abexinostat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra