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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:16:33 UTC

Update Date

2021-09-26 23:09:06 UTC

HMDB ID

HMDB0254820

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mocetinostat

Description

Mocetinostat belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Mocetinostat is a strong basic compound (based on its pKa). It works by inhibiting mainly histone deacetylase 1 (HDAC1), but also HDAC2, HDAC3, and HDAC11. One clinical trial (for refractory follicular lymphoma) was temporarily put on hold due to cardiac problems but resumed recruiting in 2009. In 2010 favourable results were announced from the phase II trial for Hodgkin's lymphoma. Mocetinostat (MGCD0103) is a benzamide histone deacetylase inhibitor undergoing clinical trials for treatment of various cancers including follicular lymphoma, Hodgkin's lymphoma and acute myelogenous leukemia. MGCD0103 has also been used as a research reagent where blockage of members of the HDAC-family of histone deacetylases is required. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mocetinostat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mocetinostat 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


  Mrv1652310201622512D          

 30 33  0  0  0  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0254820
     RDKit          3D
Mocetinostat
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.1447    0.4649    2.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577    0.0898    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2245    0.0646    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9509   -0.2996    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -0.6262   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090   -0.5934   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761   -0.2404   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -0.1931   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.4856   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -0.8435   -2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.3829   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.1790   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.0957   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.2193   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.1304   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    1.2698   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    1.5866    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    2.8840    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    3.2049    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    2.2324    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    0.9170    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -0.0940    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -1.4075    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -2.4003    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491   -2.0851    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -0.8211    0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407    0.2022    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.6438    0.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4220    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257   -0.5021    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    1.4360    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268   -0.2566    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    0.3261    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0115   -0.3129    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8838   -0.9080   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -0.8603   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.1089    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.0817   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.0634   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.5305   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.7625    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    2.0067   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    4.2506    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    2.6076    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -1.6479   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -3.4108   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -2.9196    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    1.2045    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.5138    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.6676    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  2  0
 14 29  1  0
 29 30  2  0
  7  2  1  0
 30 11  1  0
 28 17  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
M  END


  Mrv1652310201622512D          

 30 33  0  0  0  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254820

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(=N2)C2=CC=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)

> <INCHI_KEY>
HRNLUBSXIHFDHP-UHFFFAOYSA-N

> <FORMULA>
C23H20N6O

> <MOLECULAR_WEIGHT>
396.454

> <EXACT_MASS>
396.169859288

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56152858914368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.0041348350000003

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.691237548389996

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.977066644980546

> <JCHEM_PKA_STRONGEST_BASIC>
4.372973930832874

> <JCHEM_POLAR_SURFACE_AREA>
105.82

> <JCHEM_REFRACTIVITY>
120.31589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mocetinostat

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254820
     RDKit          3D
Mocetinostat
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.1447    0.4649    2.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577    0.0898    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2245    0.0646    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9509   -0.2996    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -0.6262   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090   -0.5934   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761   -0.2404   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -0.1931   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.4856   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -0.8435   -2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.3829   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.1790   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.0957   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.2193   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.1304   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    1.2698   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    1.5866    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    2.8840    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    3.2049    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    2.2324    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    0.9170    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -0.0940    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -1.4075    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -2.4003    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491   -2.0851    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -0.8211    0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407    0.2022    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.6438    0.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4220    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257   -0.5021    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    1.4360    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268   -0.2566    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    0.3261    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0115   -0.3129    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8838   -0.9080   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -0.8603   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.1089    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.0817   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.0634   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.5305   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.7625    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    2.0067   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    4.2506    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    2.6076    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -1.6479   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -3.4108   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -2.9196    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    1.2045    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.5138    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.6676    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  2  0
 14 29  1  0
 29 30  2  0
  7  2  1  0
 30 11  1  0
 28 17  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.337  -7.700   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0254820
HETATM    1  N1  UNL     1      -6.145   0.465   2.262  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.858   0.090   1.098  1.00  0.00           C  
HETATM    3  C2  UNL     1      -8.224   0.065   1.169  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.951  -0.300   0.043  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.312  -0.626  -1.113  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.909  -0.593  -1.163  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.176  -0.240  -0.075  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.772  -0.193  -0.077  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.907  -0.486  -1.144  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.295  -0.844  -2.300  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.452  -0.383  -0.957  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.612  -0.179  -2.033  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.234  -0.096  -1.834  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.269  -0.219  -0.557  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.725  -0.130  -0.354  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.052   1.270  -0.117  1.00  0.00           N  
HETATM   17  C13 UNL     1       3.424   1.587   0.107  1.00  0.00           C  
HETATM   18  N4  UNL     1       3.732   2.884   0.327  1.00  0.00           N  
HETATM   19  C14 UNL     1       5.000   3.205   0.538  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.001   2.232   0.535  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.675   0.917   0.310  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.715  -0.094   0.307  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.302  -1.408   0.071  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.237  -2.400   0.056  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.549  -2.085   0.272  1.00  0.00           C  
HETATM   26  N5  UNL     1       8.944  -0.821   0.499  1.00  0.00           N  
HETATM   27  C21 UNL     1       8.041   0.202   0.522  1.00  0.00           C  
HETATM   28  N6  UNL     1       4.381   0.644   0.102  1.00  0.00           N  
HETATM   29  C22 UNL     1      -0.553  -0.422   0.519  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.926  -0.502   0.297  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.094   1.436   2.616  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.627  -0.257   2.821  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.711   0.326   2.091  1.00  0.00           H  
HETATM   34  H4  UNL     1     -10.012  -0.313   0.119  1.00  0.00           H  
HETATM   35  H5  UNL     1      -8.884  -0.908  -1.983  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.463  -0.860  -2.099  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.322   0.109   0.847  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.990  -0.082  -3.027  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.443   0.063  -2.660  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.278  -0.530  -1.239  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.001  -0.763   0.513  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.311   2.007  -0.113  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.232   4.251   0.713  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.985   2.608   0.716  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.260  -1.648  -0.100  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.885  -3.411  -0.130  1.00  0.00           H  
HETATM   47  H17 UNL     1       9.262  -2.920   0.250  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.399   1.205   0.708  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.127  -0.514   1.499  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.545  -0.668   1.152  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3    3    7
CONECT    3    4   33
CONECT    4    5    5   34
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8
CONECT    8    9   37
CONECT    9   10   10   11
CONECT   11   12   12   30
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   29
CONECT   15   16   40   41
CONECT   16   17   42
CONECT   17   18   18   28
CONECT   18   19
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   28   28
CONECT   22   23   23   27
CONECT   23   24   45
CONECT   24   25   25   46
CONECT   25   26   47
CONECT   26   27   27
CONECT   27   48
CONECT   29   30   30   49
CONECT   30   50
END

HMDB0254820
     RDKit          3D
Mocetinostat
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.1447    0.4649    2.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577    0.0898    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2245    0.0646    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9509   -0.2996    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -0.6262   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090   -0.5934   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761   -0.2404   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -0.1931   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.4856   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -0.8435   -2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.3829   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.1790   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.0957   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.2193   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.1304   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    1.2698   -0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    1.5866    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    2.8840    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    3.2049    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    2.2324    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    0.9170    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -0.0940    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -1.4075    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -2.4003    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491   -2.0851    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -0.8211    0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407    0.2022    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.6438    0.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4220    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257   -0.5021    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    1.4360    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268   -0.2566    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112    0.3261    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0115   -0.3129    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8838   -0.9080   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -0.8603   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.1089    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.0817   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.0634   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.5305   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.7625    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    2.0067   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    4.2506    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    2.6076    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -1.6479   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -3.4108   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -2.9196    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    1.2045    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.5138    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.6676    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  2  0
 14 29  1  0
 29 30  2  0
  7  2  1  0
 30 11  1  0
 28 17  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MGCD0103	ChEMBL
MGCD-0103	MeSH
MGCD 0103	MeSH
N-(2-Aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide	MeSH

Chemical Formula

C₂₃H₂₀N₆O

Average Molecular Weight

396.454

Monoisotopic Molecular Weight

396.169859288

IUPAC Name

N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide

Traditional Name

mocetinostat

CAS Registry Number

Not Available

SMILES

NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(=N2)C2=CC=CN=C2)C=C1

InChI Identifier

InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)

InChI Key

HRNLUBSXIHFDHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Pyridinylpyrimidine
Benzamide
Benzoic acid or derivatives
Benzoyl
Benzylamine
Aniline or substituted anilines
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyridine
Pyrimidine
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.01	ALOGPS
logP	3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.32 m³·mol⁻¹	ChemAxon
Polarizability	42.56 Å³	ChemAxon
Number of Rings	4	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+H]+	193.01	30932474
DeepCCS	[M-H]-	190.652	30932474
DeepCCS	[M-2H]-	224.426	30932474
DeepCCS	[M+Na]+	199.654	30932474
AllCCS	[M+H]+	198.2	32859911
AllCCS	[M+H-H2O]+	195.6	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.3	32859911
AllCCS	[M-H]-	194.7	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	194.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mocetinostat	NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(=N2)C2=CC=CN=C2)C=C1	5245.3	Standard polar	33892256
Mocetinostat	NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(=N2)C2=CC=CN=C2)C=C1	4184.0	Standard non polar	33892256
Mocetinostat	NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(=N2)C2=CC=CN=C2)C=C1	4294.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mocetinostat,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1	4265.5	Semi standard non polar	33892256
Mocetinostat,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1	3884.4	Standard non polar	33892256
Mocetinostat,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1	5536.2	Standard polar	33892256
Mocetinostat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N	3979.8	Semi standard non polar	33892256
Mocetinostat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N	3634.9	Standard non polar	33892256
Mocetinostat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N	5628.8	Standard polar	33892256
Mocetinostat,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4093.3	Semi standard non polar	33892256
Mocetinostat,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3698.3	Standard non polar	33892256
Mocetinostat,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	5804.3	Standard polar	33892256
Mocetinostat,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C	4154.1	Semi standard non polar	33892256
Mocetinostat,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C	3769.1	Standard non polar	33892256
Mocetinostat,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C	5249.9	Standard polar	33892256
Mocetinostat,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C	4039.9	Semi standard non polar	33892256
Mocetinostat,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C	3587.3	Standard non polar	33892256
Mocetinostat,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C	5052.8	Standard polar	33892256
Mocetinostat,2TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C)C=C1	4069.7	Semi standard non polar	33892256
Mocetinostat,2TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C)C=C1	3671.7	Standard non polar	33892256
Mocetinostat,2TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C)C=C1	5134.4	Standard polar	33892256
Mocetinostat,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3795.0	Semi standard non polar	33892256
Mocetinostat,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3513.5	Standard non polar	33892256
Mocetinostat,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	5181.4	Standard polar	33892256
Mocetinostat,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3932.1	Semi standard non polar	33892256
Mocetinostat,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3478.6	Standard non polar	33892256
Mocetinostat,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	4804.2	Standard polar	33892256
Mocetinostat,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4026.4	Semi standard non polar	33892256
Mocetinostat,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3624.1	Standard non polar	33892256
Mocetinostat,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4839.3	Standard polar	33892256
Mocetinostat,3TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3925.5	Semi standard non polar	33892256
Mocetinostat,3TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3403.0	Standard non polar	33892256
Mocetinostat,3TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4724.5	Standard polar	33892256
Mocetinostat,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3826.9	Semi standard non polar	33892256
Mocetinostat,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3406.6	Standard non polar	33892256
Mocetinostat,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4492.1	Standard polar	33892256
Mocetinostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1	4521.1	Semi standard non polar	33892256
Mocetinostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1	4049.4	Standard non polar	33892256
Mocetinostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1	5566.3	Standard polar	33892256
Mocetinostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N	4216.6	Semi standard non polar	33892256
Mocetinostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N	3848.0	Standard non polar	33892256
Mocetinostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N	5602.3	Standard polar	33892256
Mocetinostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4327.7	Semi standard non polar	33892256
Mocetinostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3870.1	Standard non polar	33892256
Mocetinostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	5772.1	Standard polar	33892256
Mocetinostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C(C)(C)C	4578.6	Semi standard non polar	33892256
Mocetinostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C(C)(C)C	4165.3	Standard non polar	33892256
Mocetinostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C(C)(C)C	5239.3	Standard polar	33892256
Mocetinostat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C(C)(C)C	4424.8	Semi standard non polar	33892256
Mocetinostat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C(C)(C)C	4047.6	Standard non polar	33892256
Mocetinostat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)[Si](C)(C)C(C)(C)C	5140.3	Standard polar	33892256
Mocetinostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1	4489.5	Semi standard non polar	33892256
Mocetinostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1	4072.6	Standard non polar	33892256
Mocetinostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1NC(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1	5172.2	Standard polar	33892256
Mocetinostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4206.6	Semi standard non polar	33892256
Mocetinostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	3964.0	Standard non polar	33892256
Mocetinostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	5187.2	Standard polar	33892256
Mocetinostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4448.7	Semi standard non polar	33892256
Mocetinostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4129.1	Standard non polar	33892256
Mocetinostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4930.8	Standard polar	33892256
Mocetinostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4582.7	Semi standard non polar	33892256
Mocetinostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4244.5	Standard non polar	33892256
Mocetinostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4918.3	Standard polar	33892256
Mocetinostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4431.2	Semi standard non polar	33892256
Mocetinostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4077.8	Standard non polar	33892256
Mocetinostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1N(C(=O)C1=CC=C(CN(C2=NC=CC(C3=CC=CN=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4874.5	Standard polar	33892256
Mocetinostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4493.8	Semi standard non polar	33892256
Mocetinostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4205.2	Standard non polar	33892256
Mocetinostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC(C2=CC=CN=C2)=N1	4652.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mocetinostat GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-1893000000-f3bce087b3e15dd0b0a8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocetinostat 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 - Mocetinostat 10V, Positive-QTOF	splash10-000t-0039000000-0c6dba3bc93ff36da453	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 20V, Positive-QTOF	splash10-003i-0293000000-10cd954eb793113654bf	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 40V, Positive-QTOF	splash10-01p2-1690000000-1d977afc5d1cc2d2434f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 10V, Negative-QTOF	splash10-006t-0519000000-ff6c345e526305f74421	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 20V, Negative-QTOF	splash10-00fs-3935000000-148cede00c6ace9aee9a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 40V, Negative-QTOF	splash10-002f-7900000000-8b6f7be9b25b81bf0290	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 10V, Positive-QTOF	splash10-0002-0029000000-16b525d9219ef24fadf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 20V, Positive-QTOF	splash10-000b-0069000000-6d691caf81af1d8df98d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 40V, Positive-QTOF	splash10-00lr-0911000000-a9ed26ba0d0fa6614b7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 10V, Negative-QTOF	splash10-0002-0009000000-d1251ee07ffbc61124a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 20V, Negative-QTOF	splash10-0002-0219000000-389e45e802d115ce698e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocetinostat 40V, Negative-QTOF	splash10-0a4i-3922000000-577649da7a82822568d4	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

DB11830

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

Mocetinostat

METLIN ID

Not Available

PubChem Compound

9865515

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 Mocetinostat (HMDB0254820)

MOL for HMDB0254820 (Mocetinostat)

3D MOL for HMDB0254820 (Mocetinostat)

3D SDF for HMDB0254820 (Mocetinostat)

3D-SDF for HMDB0254820 (Mocetinostat)

PDB for HMDB0254820 (Mocetinostat)

3D PDB for HMDB0254820 (Mocetinostat)

SMILES for HMDB0254820 (Mocetinostat)

INCHI for HMDB0254820 (Mocetinostat)

Structure for HMDB0254820 (Mocetinostat)

3D Structure for HMDB0254820 (Mocetinostat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra