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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:17:22 UTC

Update Date

2021-09-26 23:12:37 UTC

HMDB ID

HMDB0256724

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pradigastat

Description

2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic acid belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pradigastat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pradigastat 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


  Mrv1652309112119172D          

 33 36  0  0  0  0            999 V2000
    7.1447   -4.1250    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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   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
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599  -12.0730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849  -13.5020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 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  2  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
 17 22  1  0  0  0  0
 20 23  1  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END

HMDB0256724
     RDKit          3D
Pradigastat
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.0571   -1.2337    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   -0.2998   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149    0.9511   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -0.5979   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -0.8538   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -1.1411   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -1.1608   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -0.6622   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.4258    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.3861    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.0791    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.1993    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.4587    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.7490    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    1.9930    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    0.9715    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000    1.2254    1.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    0.5733    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324    0.6206    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0465   -0.0233    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108   -0.6682   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881   -1.3383   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801   -2.3126   -2.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1328   -0.3432   -2.1713 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5834   -1.8775   -0.5587 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -0.7085   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -0.0971   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3155    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.5294    1.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.1729    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    0.8588    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.6406   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    0.3356   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    1.8109   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2329   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -1.5284   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -1.7539   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -2.1729   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -0.4557   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.5111   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -2.1735   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -1.4229    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -2.4119    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.9186    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.5837    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    3.0172    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    1.8851    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4477    1.1332    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1029    0.0030    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.1430   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.1269    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    2.1760    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.6264   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    1.2662   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.2163    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    1.2236   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    0.1634    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  1  0
 33  5  1  0
 31  9  1  0
 29 13  1  0
 27 18  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
M  END


  Mrv1652309112119172D          

 33 36  0  0  0  0            999 V2000
    7.1447   -4.1250    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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   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
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599  -12.0730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849  -13.5020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 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  2  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
 17 22  1  0  0  0  0
 20 23  1  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256724

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1CCC(CC1)C1=CC=C(C=C1)C1=NC=C(NC2=CN=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)

> <INCHI_KEY>
GXALXAKNHIROPE-UHFFFAOYSA-N

> <FORMULA>
C25H24F3N3O2

> <MOLECULAR_WEIGHT>
455.481

> <EXACT_MASS>
455.182061514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.96186171689738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic acid

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.277711463619755

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.15065005422535

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.033181271120657

> <JCHEM_PKA_STRONGEST_BASIC>
4.313092180366985

> <JCHEM_POLAR_SURFACE_AREA>
75.11

> <JCHEM_REFRACTIVITY>
117.60290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256724
     RDKit          3D
Pradigastat
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.0571   -1.2337    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   -0.2998   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149    0.9511   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -0.5979   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -0.8538   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -1.1411   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -1.1608   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -0.6622   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.4258    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.3861    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.0791    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.1993    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.4587    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.7490    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    1.9930    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    0.9715    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000    1.2254    1.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    0.5733    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324    0.6206    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0465   -0.0233    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108   -0.6682   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881   -1.3383   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801   -2.3126   -2.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1328   -0.3432   -2.1713 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5834   -1.8775   -0.5587 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -0.7085   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -0.0971   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3155    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.5294    1.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.1729    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    0.8588    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.6406   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    0.3356   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    1.8109   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2329   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -1.5284   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -1.7539   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -2.1729   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -0.4557   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.5111   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -2.1735   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -1.4229    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -2.4119    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.9186    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.5837    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    3.0172    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    1.8851    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4477    1.1332    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1029    0.0030    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.1430   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.1269    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    2.1760    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.6264   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    1.2662   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.2163    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    1.2236   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    0.1634    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  1  0
 33  5  1  0
 31  9  1  0
 29 13  1  0
 27 18  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  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      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.337 -16.940   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.003 -20.790   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.336 -23.870   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0       5.335 -24.640   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       5.898 -22.536   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       7.438 -25.204   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   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   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0256724
HETATM    1  O1  UNL     1       9.057  -1.234   0.332  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.695  -0.300  -0.416  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.215   0.951  -0.184  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.717  -0.598  -1.522  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.338  -0.854  -0.895  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.377  -1.141  -1.994  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.931  -1.161  -1.615  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.811  -0.662  -0.175  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.379  -0.426   0.163  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.521  -1.386   0.621  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.187  -1.079   0.926  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.299   0.199   0.774  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.710   0.459   1.062  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.208   1.749   1.109  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.543   1.993   1.382  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.437   0.971   1.618  1.00  0.00           C  
HETATM   17  N1  UNL     1      -5.800   1.225   1.889  1.00  0.00           N  
HETATM   18  C15 UNL     1      -6.813   0.573   1.133  1.00  0.00           C  
HETATM   19  C16 UNL     1      -8.132   0.621   1.500  1.00  0.00           C  
HETATM   20  C17 UNL     1      -9.047  -0.023   0.670  1.00  0.00           C  
HETATM   21  C18 UNL     1      -8.611  -0.668  -0.457  1.00  0.00           C  
HETATM   22  C19 UNL     1      -9.588  -1.338  -1.344  1.00  0.00           C  
HETATM   23  F1  UNL     1      -8.980  -2.313  -2.125  1.00  0.00           F  
HETATM   24  F2  UNL     1     -10.133  -0.343  -2.171  1.00  0.00           F  
HETATM   25  F3  UNL     1     -10.583  -1.877  -0.559  1.00  0.00           F  
HETATM   26  N2  UNL     1      -7.320  -0.708  -0.803  1.00  0.00           N  
HETATM   27  C20 UNL     1      -6.422  -0.097  -0.023  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.892  -0.316   1.563  1.00  0.00           C  
HETATM   29  N3  UNL     1      -2.586  -0.529   1.294  1.00  0.00           N  
HETATM   30  C22 UNL     1       0.549   1.173   0.313  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.868   0.859   0.013  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.577   0.641  -0.138  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.036   0.336  -0.034  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.944   1.811  -0.615  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.611   0.233  -2.229  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.984  -1.528  -2.050  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.488  -1.754  -0.264  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.634  -2.173  -2.365  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.521  -0.456  -2.866  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.293  -0.511  -2.273  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.496  -2.173  -1.672  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.301  -1.423   0.438  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.874  -2.412   0.753  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.417  -1.919   1.291  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.558   2.584   0.940  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.898   3.017   1.420  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.131   1.885   2.628  1.00  0.00           H  
HETATM   48  H15 UNL     1      -8.448   1.133   2.397  1.00  0.00           H  
HETATM   49  H16 UNL     1     -10.103   0.003   0.950  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.381  -0.143  -0.334  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.561  -1.127   1.743  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.186   2.176   0.175  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.522   1.626  -0.356  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.354   1.266  -1.045  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.197   1.216   0.752  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.644   1.224  -0.347  1.00  0.00           H  
HETATM   57  H24 UNL     1       6.295   0.163   1.022  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   35   36
CONECT    5    6   33   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   32   42
CONECT    9   10   10   31
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   13   30
CONECT   13   14   14   29
CONECT   14   15   45
CONECT   15   16   16   46
CONECT   16   17   28
CONECT   17   18   47
CONECT   18   19   19   27
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   26
CONECT   22   23   24   25
CONECT   26   27   27
CONECT   27   50
CONECT   28   29   29   51
CONECT   30   31   31   52
CONECT   31   53
CONECT   32   33   54   55
CONECT   33   56   57
END

HMDB0256724
     RDKit          3D
Pradigastat
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.0571   -1.2337    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   -0.2998   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149    0.9511   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -0.5979   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -0.8538   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -1.1411   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -1.1608   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -0.6622   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.4258    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.3861    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.0791    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.1993    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.4587    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.7490    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    1.9930    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    0.9715    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000    1.2254    1.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    0.5733    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324    0.6206    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0465   -0.0233    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108   -0.6682   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881   -1.3383   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801   -2.3126   -2.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1328   -0.3432   -2.1713 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5834   -1.8775   -0.5587 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -0.7085   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -0.0971   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3155    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.5294    1.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.1729    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    0.8588    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.6406   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    0.3356   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    1.8109   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2329   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -1.5284   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -1.7539   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -2.1729   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -0.4557   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.5111   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -2.1735   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -1.4229    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -2.4119    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.9186    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.5837    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    3.0172    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    1.8851    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4477    1.1332    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1029    0.0030    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.1430   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.1269    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    2.1760    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.6264   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    1.2662   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.2163    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    1.2236   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    0.1634    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  2  0
  8 32  1  0
 32 33  1  0
 33  5  1  0
 31  9  1  0
 29 13  1  0
 27 18  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetate	Generator

Chemical Formula

C₂₅H₂₄F₃N₃O₂

Average Molecular Weight

455.481

Monoisotopic Molecular Weight

455.182061514

IUPAC Name

2-{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic acid

Traditional Name

{4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1CCC(CC1)C1=CC=C(C=C1)C1=NC=C(NC2=CN=C(C=C2)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)

InChI Key

GXALXAKNHIROPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Aminopyridine
Monocyclic benzene moiety
Primary aromatic amine
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Organofluoride
Organohalogen compound
Amine
Alkyl halide
Alkyl fluoride
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
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	6.12	ALOGPS
logP	5.28	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
pKa (Strongest Basic)	4.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.6 m³·mol⁻¹	ChemAxon
Polarizability	46.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	207.355	30932474
DeepCCS	[M-H]-	204.959	30932474
DeepCCS	[M-2H]-	237.843	30932474
DeepCCS	[M+Na]+	213.363	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pradigastat	OC(=O)CC1CCC(CC1)C1=CC=C(C=C1)C1=NC=C(NC2=CN=C(C=C2)C(F)(F)F)C=C1	4186.6	Standard polar	33892256
Pradigastat	OC(=O)CC1CCC(CC1)C1=CC=C(C=C1)C1=NC=C(NC2=CN=C(C=C2)C(F)(F)F)C=C1	3392.9	Standard non polar	33892256
Pradigastat	OC(=O)CC1CCC(CC1)C1=CC=C(C=C1)C1=NC=C(NC2=CN=C(C=C2)C(F)(F)F)C=C1	3974.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pradigastat,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1CCC(C2=CC=C(C3=CC=C(N(C4=CC=C(C(F)(F)F)N=C4)[Si](C)(C)C)C=N3)C=C2)CC1	3700.6	Semi standard non polar	33892256
Pradigastat,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1CCC(C2=CC=C(C3=CC=C(N(C4=CC=C(C(F)(F)F)N=C4)[Si](C)(C)C)C=N3)C=C2)CC1	3498.1	Standard non polar	33892256
Pradigastat,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1CCC(C2=CC=C(C3=CC=C(N(C4=CC=C(C(F)(F)F)N=C4)[Si](C)(C)C)C=N3)C=C2)CC1	3899.1	Standard polar	33892256
Pradigastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1CCC(C2=CC=C(C3=CC=C(N(C4=CC=C(C(F)(F)F)N=C4)[Si](C)(C)C(C)(C)C)C=N3)C=C2)CC1	4118.6	Semi standard non polar	33892256
Pradigastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1CCC(C2=CC=C(C3=CC=C(N(C4=CC=C(C(F)(F)F)N=C4)[Si](C)(C)C(C)(C)C)C=N3)C=C2)CC1	3899.2	Standard non polar	33892256
Pradigastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1CCC(C2=CC=C(C3=CC=C(N(C4=CC=C(C(F)(F)F)N=C4)[Si](C)(C)C(C)(C)C)C=N3)C=C2)CC1	3986.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pradigastat GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfs-1009300000-636fb94fe63af5b3fb85	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pradigastat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pradigastat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pradigastat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pradigastat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pradigastat GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

30922893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53387035

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 Pradigastat (HMDB0256724)

MOL for HMDB0256724 (Pradigastat)

3D MOL for HMDB0256724 (Pradigastat)

3D SDF for HMDB0256724 (Pradigastat)

3D-SDF for HMDB0256724 (Pradigastat)

PDB for HMDB0256724 (Pradigastat)

3D PDB for HMDB0256724 (Pradigastat)

SMILES for HMDB0256724 (Pradigastat)

INCHI for HMDB0256724 (Pradigastat)

Structure for HMDB0256724 (Pradigastat)

3D Structure for HMDB0256724 (Pradigastat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra