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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:02:53 UTC

Update Date

2021-09-26 23:01:17 UTC

HMDB ID

HMDB0250075

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chidamide

Description

Chidamide 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. Based on a literature review a significant number of articles have been published on Chidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chidamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chidamide 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

  Mrv1652309112109032D          

 29 31  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   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
    4.2868   -4.9500    0.0000 O   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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   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
  7  3  1  4  0  0  0
  7  8  2  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  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END

HMDB0250075
     RDKit          3D
Chidamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.7316   -1.1921    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.0242    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8219    0.6208    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    1.8019    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375    2.4146    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    3.5749    2.9442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605    1.8245    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    0.6470    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -0.0094    0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    0.4139    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.4565    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.3760    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.1986    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -0.4955   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.8052   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -2.5501   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.7244   -1.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.4981   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -2.0113    0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -0.6829   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -0.1029   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    0.7322   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    0.9852   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    1.7943   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    2.3358   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    2.0780   -2.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    1.3021   -2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -2.3788   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.6771   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -1.1829   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378   -2.0899    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7789    0.1215    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7589    2.2376    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    2.3327    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -0.9077    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.2380    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.0099   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -3.4702   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.9292   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.3175   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -0.5392    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.2254   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408    0.5801    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    1.9724    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051    2.9668   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.1119   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -3.4055   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -2.1843   -0.1367 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  2  0
  8  2  1  0
 29 12  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END

  Mrv1652309112109032D          

 29 31  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   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
    4.2868   -4.9500    0.0000 O   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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   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
  7  3  1  4  0  0  0
  7  8  2  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  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250075

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(NC(=O)C2=CC=C(CNC(=O)C=CC3=CN=CC=C3)C=C2)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)

> <INCHI_KEY>
WXHHICFWKXDFOW-UHFFFAOYSA-N

> <FORMULA>
C22H19FN4O2

> <MOLECULAR_WEIGHT>
390.418

> <EXACT_MASS>
390.149204031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27335681144215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-amino-5-fluorophenyl)-4-{[3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.465281190333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.910218038725645

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.270465219438247

> <JCHEM_PKA_STRONGEST_BASIC>
4.844263483771214

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
112.6848

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-amino-5-fluorophenyl)-4-{[3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250075
     RDKit          3D
Chidamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.7316   -1.1921    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.0242    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8219    0.6208    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    1.8019    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375    2.4146    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    3.5749    2.9442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605    1.8245    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    0.6470    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -0.0094    0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    0.4139    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.4565    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.3760    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.1986    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -0.4955   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.8052   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -2.5501   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.7244   -1.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.4981   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -2.0113    0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -0.6829   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -0.1029   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    0.7322   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    0.9852   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    1.7943   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    2.3358   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    2.0780   -2.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    1.3021   -2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -2.3788   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.6771   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -1.1829   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378   -2.0899    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7789    0.1215    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7589    2.2376    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    2.3327    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -0.9077    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.2380    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.0099   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -3.4702   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.9292   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.3175   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -0.5392    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.2254   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408    0.5801    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    1.9724    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051    2.9668   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.1119   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -3.4055   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -2.1843   -0.1367 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  2  0
  8  2  1  0
 29 12  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.336 -16.170   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      16.004  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      21.339  -3.080   0.000  0.00  0.00           F+0
HETATM   29  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   23                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0250075
HETATM    1  N1  UNL     1      -6.732  -1.192   0.094  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.671   0.024   0.818  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.822   0.621   1.268  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.831   1.802   1.978  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.637   2.415   2.251  1.00  0.00           C  
HETATM    6  F1  UNL     1      -6.591   3.575   2.944  1.00  0.00           F  
HETATM    7  C5  UNL     1      -5.461   1.824   1.802  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.448   0.647   1.094  1.00  0.00           C  
HETATM    9  N2  UNL     1      -4.295  -0.009   0.607  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.984   0.414   0.768  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.684   1.457   1.380  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.874  -0.376   0.205  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.611   0.199   0.082  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.465  -0.496  -0.432  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.332  -1.805  -0.850  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.496  -2.550  -1.402  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.675  -1.724  -1.397  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.354  -1.498  -0.186  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.941  -2.011   0.904  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.537  -0.683  -0.123  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.057  -0.103  -1.178  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.251   0.732  -1.178  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.948   0.985  -0.019  1.00  0.00           C  
HETATM   24  C18 UNL     1       8.089   1.794  -0.073  1.00  0.00           C  
HETATM   25  C19 UNL     1       8.522   2.336  -1.253  1.00  0.00           C  
HETATM   26  N4  UNL     1       7.828   2.078  -2.378  1.00  0.00           N  
HETATM   27  C20 UNL     1       6.733   1.302  -2.329  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.912  -2.379  -0.731  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.006  -1.677  -0.210  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.867  -1.183  -0.926  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.638  -2.090   0.601  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.779   0.121   1.044  1.00  0.00           H  
HETATM   33  H4  UNL     1      -8.759   2.238   2.314  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.522   2.333   2.033  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.439  -0.908   0.062  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.518   1.238   0.416  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.425  -0.010  -0.510  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.660  -3.470  -0.768  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.306  -2.929  -2.424  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.994  -1.317  -2.285  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.022  -0.539   0.833  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.594  -0.225  -2.170  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.641   0.580   0.924  1.00  0.00           H  
HETATM   44  H15 UNL     1       8.612   1.972   0.851  1.00  0.00           H  
HETATM   45  H16 UNL     1       9.405   2.967  -1.323  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.194   1.112  -3.251  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.042  -3.406  -1.051  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.958  -2.184  -0.137  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3    3    8
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6    7
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   35
CONECT   10   11   11   12
CONECT   12   13   13   29
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   28
CONECT   16   17   38   39
CONECT   17   18   40
CONECT   18   19   19   20
CONECT   20   21   21   41
CONECT   21   22   42
CONECT   22   23   23   27
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   26   45
CONECT   26   27   27
CONECT   27   46
CONECT   28   29   29   47
CONECT   29   48
END

HMDB0250075
     RDKit          3D
Chidamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.7316   -1.1921    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.0242    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8219    0.6208    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    1.8019    1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375    2.4146    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    3.5749    2.9442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605    1.8245    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    0.6470    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -0.0094    0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    0.4139    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.4565    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.3760    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.1986    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -0.4955   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.8052   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -2.5501   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.7244   -1.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.4981   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -2.0113    0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -0.6829   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -0.1029   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    0.7322   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    0.9852   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    1.7943   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    2.3358   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    2.0780   -2.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    1.3021   -2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -2.3788   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.6771   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -1.1829   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378   -2.0899    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7789    0.1215    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7589    2.2376    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    2.3327    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -0.9077    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.2380    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.0099   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -3.4702   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.9292   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.3175   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -0.5392    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.2254   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408    0.5801    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    1.9724    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051    2.9668   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.1119   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -3.4055   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -2.1843   -0.1367 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  2  0
  8  2  1  0
 29 12  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉FN₄O₂

Average Molecular Weight

390.418

Monoisotopic Molecular Weight

390.149204031

IUPAC Name

N-(2-amino-5-fluorophenyl)-4-{[3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide

Traditional Name

N-(2-amino-5-fluorophenyl)-4-{[3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide

CAS Registry Number

Not Available

SMILES

NC1=C(NC(=O)C2=CC=C(CNC(=O)C=CC3=CN=CC=C3)C=C2)C=C(F)C=C1

InChI Identifier

InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)

InChI Key

WXHHICFWKXDFOW-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
Benzamide
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Pyridine
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary 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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.54	ALOGPS
logP	2.47	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.27	ChemAxon
pKa (Strongest Basic)	4.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.68 m³·mol⁻¹	ChemAxon
Polarizability	41.27 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+H]+	197.177	30932474
DeepCCS	[M-H]-	194.819	30932474
DeepCCS	[M-2H]-	228.869	30932474
DeepCCS	[M+Na]+	204.097	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chidamide	NC1=C(NC(=O)C2=CC=C(CNC(=O)C=CC3=CN=CC=C3)C=C2)C=C(F)C=C1	5240.8	Standard polar	33892256
Chidamide	NC1=C(NC(=O)C2=CC=C(CNC(=O)C=CC3=CN=CC=C3)C=C2)C=C(F)C=C1	3846.9	Standard non polar	33892256
Chidamide	NC1=C(NC(=O)C2=CC=C(CNC(=O)C=CC3=CN=CC=C3)C=C2)C=C(F)C=C1	4189.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chidamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1	4065.3	Semi standard non polar	33892256
Chidamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1	3662.8	Standard non polar	33892256
Chidamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1	4903.2	Standard polar	33892256
Chidamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N	3844.9	Semi standard non polar	33892256
Chidamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N	3423.3	Standard non polar	33892256
Chidamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N	4984.9	Standard polar	33892256
Chidamide,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N)C=C1)C(=O)C=CC1=CC=CN=C1	3915.2	Semi standard non polar	33892256
Chidamide,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N)C=C1)C(=O)C=CC1=CC=CN=C1	3416.4	Standard non polar	33892256
Chidamide,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N)C=C1)C(=O)C=CC1=CC=CN=C1	5248.7	Standard polar	33892256
Chidamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C	4083.1	Semi standard non polar	33892256
Chidamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C	3607.5	Standard non polar	33892256
Chidamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C	4676.2	Standard polar	33892256
Chidamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C	3917.3	Semi standard non polar	33892256
Chidamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C	3490.2	Standard non polar	33892256
Chidamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C	4495.8	Standard polar	33892256
Chidamide,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C)C=C1	3968.3	Semi standard non polar	33892256
Chidamide,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C)C=C1	3531.0	Standard non polar	33892256
Chidamide,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C)C=C1	4624.5	Standard polar	33892256
Chidamide,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3614.9	Semi standard non polar	33892256
Chidamide,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3250.0	Standard non polar	33892256
Chidamide,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	4684.9	Standard polar	33892256
Chidamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3835.2	Semi standard non polar	33892256
Chidamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3363.4	Standard non polar	33892256
Chidamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	4312.8	Standard polar	33892256
Chidamide,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3910.6	Semi standard non polar	33892256
Chidamide,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3444.1	Standard non polar	33892256
Chidamide,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	4416.4	Standard polar	33892256
Chidamide,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3743.2	Semi standard non polar	33892256
Chidamide,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3272.9	Standard non polar	33892256
Chidamide,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4295.0	Standard polar	33892256
Chidamide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3673.6	Semi standard non polar	33892256
Chidamide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3182.6	Standard non polar	33892256
Chidamide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	4130.5	Standard polar	33892256
Chidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1	4311.4	Semi standard non polar	33892256
Chidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1	3862.9	Standard non polar	33892256
Chidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1	4949.0	Standard polar	33892256
Chidamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N	4148.1	Semi standard non polar	33892256
Chidamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N	3647.4	Standard non polar	33892256
Chidamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N	4982.1	Standard polar	33892256
Chidamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N)C=C1)C(=O)C=CC1=CC=CN=C1	4188.7	Semi standard non polar	33892256
Chidamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N)C=C1)C(=O)C=CC1=CC=CN=C1	3606.2	Standard non polar	33892256
Chidamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N)C=C1)C(=O)C=CC1=CC=CN=C1	5246.1	Standard polar	33892256
Chidamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C(C)(C)C	4524.2	Semi standard non polar	33892256
Chidamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C(C)(C)C	3964.8	Standard non polar	33892256
Chidamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(F)C=C1NC(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C(C)(C)C	4713.9	Standard polar	33892256
Chidamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C(C)(C)C	4389.4	Semi standard non polar	33892256
Chidamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C(C)(C)C	3890.0	Standard non polar	33892256
Chidamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)[Si](C)(C)C(C)(C)C	4616.1	Standard polar	33892256
Chidamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1	4433.8	Semi standard non polar	33892256
Chidamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1	3901.4	Standard non polar	33892256
Chidamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1NC(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1	4729.2	Standard polar	33892256
Chidamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	4182.8	Semi standard non polar	33892256
Chidamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3652.3	Standard non polar	33892256
Chidamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	4755.7	Standard polar	33892256
Chidamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4498.9	Semi standard non polar	33892256
Chidamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3922.0	Standard non polar	33892256
Chidamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CNC(=O)C=CC2=CC=CN=C2)C=C1)C1=CC(F)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4467.6	Standard polar	33892256
Chidamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	4570.2	Semi standard non polar	33892256
Chidamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	3936.2	Standard non polar	33892256
Chidamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)NC2=CC(F)=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C=CC1=CC=CN=C1	4555.6	Standard polar	33892256
Chidamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4415.9	Semi standard non polar	33892256
Chidamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3821.9	Standard non polar	33892256
Chidamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1N(C(=O)C1=CC=C(CN(C(=O)C=CC2=CC=CN=C2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4496.7	Standard polar	33892256
Chidamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=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)C(=O)C=CC1=CC=CN=C1	4523.1	Semi standard non polar	33892256
Chidamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=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)C(=O)C=CC1=CC=CN=C1	3857.8	Standard non polar	33892256
Chidamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(=O)N(C2=CC(F)=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)C(=O)C=CC1=CC=CN=C1	4342.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chidamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-015c-1931000000-8fe6486dafe3f123ba65	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chidamide 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 - Chidamide 10V, Positive-QTOF	splash10-014l-0095000000-ac91a61d87f9d77af722	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chidamide 20V, Positive-QTOF	splash10-0006-0359000000-eceaa5e9ef8123a70d9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chidamide 40V, Positive-QTOF	splash10-0udi-0900000000-97e7755b44950df37995	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chidamide 10V, Negative-QTOF	splash10-000i-0009000000-7b41bf24fa1e12b521d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chidamide 20V, Negative-QTOF	splash10-0f79-3917000000-a0c46f000c488e5e855f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chidamide 40V, Negative-QTOF	splash10-056r-7922000000-6162ba8379de67ee63aa	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

26458055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tucidinostat

METLIN ID

Not Available

PubChem Compound

53394037

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 Chidamide (HMDB0250075)

MOL for HMDB0250075 (Chidamide)

3D MOL for HMDB0250075 (Chidamide)

3D SDF for HMDB0250075 (Chidamide)

3D-SDF for HMDB0250075 (Chidamide)

PDB for HMDB0250075 (Chidamide)

3D PDB for HMDB0250075 (Chidamide)

SMILES for HMDB0250075 (Chidamide)

INCHI for HMDB0250075 (Chidamide)

Structure for HMDB0250075 (Chidamide)

3D Structure for HMDB0250075 (Chidamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra