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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:43:12 UTC

Update Date

2021-09-26 23:11:58 UTC

HMDB ID

HMDB0256360

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pexidartinib

Description

Pexidartinib, also known as CML-261 or PLX-3397, belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review a significant number of articles have been published on Pexidartinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pexidartinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pexidartinib 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

  Mrv1652310211603452D          

 29 32  0  0  0  0            999 V2000
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    5.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    5.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    6.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    7.0566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    5.8915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    6.9955    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0256360
     RDKit          3D
Pexidartinib
 44 47  0  0  0  0  0  0  0  0999 V2000
    8.5169   -0.0867    1.1524 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.8597    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    1.5474    2.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    1.6953   -0.0059 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    0.1697    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107   -0.4640   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -1.1251   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -1.1832   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.9297   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -1.0701   -1.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.4620   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.3657   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.9135   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.6454    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.1282    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    0.3038    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -1.0125    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -1.4993    0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -0.5258    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -0.4611   -0.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    0.6305   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    1.7732   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    3.2015   -2.2877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    1.7664   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    0.6097    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.1877    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.7051    0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.5590    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.1155    1.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.4305   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -1.6037   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -2.4807    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -2.6994   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -0.8664   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    0.5842   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.5543   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.1630    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.0227    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.5424    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -2.4421    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    0.6322   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    2.6098   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.3803    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5750    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
 27 11  1  0
 25 16  1  0
 25 19  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 26 43  1  0
 28 44  1  0
M  END

  Mrv1652310211603452D          

 29 32  0  0  0  0            999 V2000
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    5.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    5.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    6.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    7.0566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    5.8915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    6.9955    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256360

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
JGWRKYUXBBNENE-UHFFFAOYSA-N

> <FORMULA>
C20H15ClF3N5

> <MOLECULAR_WEIGHT>
417.82

> <EXACT_MASS>
417.0968077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.328268099559956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.537698868333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.678802836375432

> <JCHEM_PKA_STRONGEST_BASIC>
6.76290137785338

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
105.89

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256360
     RDKit          3D
Pexidartinib
 44 47  0  0  0  0  0  0  0  0999 V2000
    8.5169   -0.0867    1.1524 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.8597    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    1.5474    2.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    1.6953   -0.0059 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    0.1697    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107   -0.4640   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -1.1251   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -1.1832   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.9297   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -1.0701   -1.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.4620   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.3657   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.9135   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.6454    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.1282    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    0.3038    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -1.0125    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -1.4993    0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -0.5258    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -0.4611   -0.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    0.6305   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    1.7732   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    3.2015   -2.2877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    1.7664   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    0.6097    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.1877    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.7051    0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.5590    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.1155    1.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.4305   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -1.6037   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -2.4807    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -2.6994   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -0.8664   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    0.5842   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.5543   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.1630    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.0227    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.5424    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -2.4421    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    0.6322   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    2.6098   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.3803    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5750    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
 27 11  1  0
 25 16  1  0
 25 19  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 26 43  1  0
 28 44  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.348   4.841   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.824   3.376   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.793   2.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   17 Cl   UNK     0       5.198   0.237   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0       3.378   5.985   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.902   7.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.933   8.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.457  10.059   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.487  11.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.994  10.883   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.469   9.419   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.439   8.274   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.024  12.028   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       8.054  13.172   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       8.168  10.997   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       5.880  13.058   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0256360
HETATM    1  F1  UNL     1       8.517  -0.087   1.152  1.00  0.00           F  
HETATM    2  C1  UNL     1       7.489   0.860   0.982  1.00  0.00           C  
HETATM    3  F2  UNL     1       7.323   1.547   2.136  1.00  0.00           F  
HETATM    4  F3  UNL     1       7.953   1.695  -0.006  1.00  0.00           F  
HETATM    5  C2  UNL     1       6.224   0.170   0.605  1.00  0.00           C  
HETATM    6  C3  UNL     1       6.211  -0.464  -0.636  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.101  -1.125  -1.044  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.972  -1.183  -0.243  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.833  -1.930  -0.763  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.824  -1.070  -1.298  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.753  -0.462  -0.589  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.154   0.366  -1.243  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.262   0.913  -0.592  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.486   0.645   0.724  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.676   1.128   1.519  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.866   0.304   1.137  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.095  -1.013   1.579  1.00  0.00           C  
HETATM   18  N2  UNL     1      -5.165  -1.499   0.941  1.00  0.00           N  
HETATM   19  C14 UNL     1      -5.627  -0.526   0.105  1.00  0.00           C  
HETATM   20  N3  UNL     1      -6.663  -0.461  -0.738  1.00  0.00           N  
HETATM   21  C15 UNL     1      -6.943   0.631  -1.459  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.167   1.773  -1.376  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -6.554   3.201  -2.288  1.00  0.00          CL  
HETATM   24  C17 UNL     1      -5.083   1.766  -0.519  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.816   0.610   0.222  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.551  -0.188   1.353  1.00  0.00           C  
HETATM   27  N4  UNL     1       0.507  -0.705   0.709  1.00  0.00           N  
HETATM   28  C20 UNL     1       4.009  -0.559   0.961  1.00  0.00           C  
HETATM   29  N5  UNL     1       5.133   0.116   1.381  1.00  0.00           N  
HETATM   30  H1  UNL     1       7.070  -0.430  -1.270  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.108  -1.604  -2.013  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.342  -2.481   0.105  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.166  -2.699  -1.508  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.857  -0.866  -2.345  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.008   0.584  -2.275  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.949   1.554  -1.113  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.903   2.163   1.277  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.541   1.023   2.600  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.501  -1.542   2.305  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.594  -2.442   1.037  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.789   0.632  -2.123  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.414   2.610  -0.372  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.758  -0.380   2.421  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.158  -0.575   1.614  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   29
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   28
CONECT    9   10   32   33
CONECT   10   11   34
CONECT   11   12   12   27
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   26
CONECT   15   16   37   38
CONECT   16   17   17   25
CONECT   17   18   39
CONECT   18   19   40
CONECT   19   20   20   25
CONECT   20   21
CONECT   21   22   22   41
CONECT   22   23   24
CONECT   24   25   25   42
CONECT   26   27   27   43
CONECT   28   29   29   44
END

HMDB0256360
     RDKit          3D
Pexidartinib
 44 47  0  0  0  0  0  0  0  0999 V2000
    8.5169   -0.0867    1.1524 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.8597    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    1.5474    2.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    1.6953   -0.0059 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    0.1697    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107   -0.4640   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -1.1251   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -1.1832   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.9297   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -1.0701   -1.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.4620   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.3657   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.9135   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.6454    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.1282    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    0.3038    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -1.0125    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -1.4993    0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -0.5258    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -0.4611   -0.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    0.6305   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    1.7732   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    3.2015   -2.2877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    1.7664   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    0.6097    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.1877    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.7051    0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.5590    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.1155    1.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.4305   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -1.6037   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -2.4807    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -2.6994   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -0.8664   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    0.5842   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.5543   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.1630    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.0227    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.5424    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -2.4421    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    0.6322   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    2.6098   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.3803    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.5750    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
 27 11  1  0
 25 16  1  0
 25 19  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 26 43  1  0
 28 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CML-261	ChEBI
Pexidartinibum	ChEBI
PLX-3397	ChEBI
PLX3397	ChEBI
Turalio	ChEBI
5-((5-chloro-1H-pyrrolo(2,3-b)Pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine	MeSH

Chemical Formula

C₂₀H₁₅ClF₃N₅

Average Molecular Weight

417.82

Monoisotopic Molecular Weight

417.0968077

IUPAC Name

5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine

Traditional Name

5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1

InChI Identifier

InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

InChI Key

JGWRKYUXBBNENE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyridines

Sub Class

Not Available

Direct Parent

Pyrrolopyridines

Alternative Parents

Substituents

Pyrrolopyridine
Aminopyridine
Aryl chloride
Aryl halide
Pyridine
Substituted pyrrole
Imidolactam
Pyrrole
Heteroaromatic compound
Azacycle
Amine
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256360)

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	4.64	ALOGPS
logP	4.54	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.68	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.89 m³·mol⁻¹	ChemAxon
Polarizability	39.33 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-2H]-	222.31	30932474
DeepCCS	[M+Na]+	197.538	30932474
AllCCS	[M+H]+	195.9	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pexidartinib	FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1	4039.6	Standard polar	33892256
Pexidartinib	FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1	3173.0	Standard non polar	33892256
Pexidartinib	FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1	3539.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pexidartinib,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1	3164.6	Semi standard non polar	33892256
Pexidartinib,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1	3087.4	Standard non polar	33892256
Pexidartinib,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1	3775.3	Standard polar	33892256
Pexidartinib,1TMS,isomer #2	C[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21	3291.1	Semi standard non polar	33892256
Pexidartinib,1TMS,isomer #2	C[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21	2992.8	Standard non polar	33892256
Pexidartinib,1TMS,isomer #2	C[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21	4009.8	Standard polar	33892256
Pexidartinib,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)C=N1	3164.3	Semi standard non polar	33892256
Pexidartinib,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)C=N1	3056.7	Standard non polar	33892256
Pexidartinib,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)C=N1	3586.6	Standard polar	33892256
Pexidartinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1	3350.7	Semi standard non polar	33892256
Pexidartinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1	3256.3	Standard non polar	33892256
Pexidartinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1	3816.9	Standard polar	33892256
Pexidartinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21	3504.5	Semi standard non polar	33892256
Pexidartinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21	3173.0	Standard non polar	33892256
Pexidartinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21	4028.0	Standard polar	33892256
Pexidartinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)C=N1	3530.0	Semi standard non polar	33892256
Pexidartinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)C=N1	3378.8	Standard non polar	33892256
Pexidartinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)C=N1	3685.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pexidartinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i0u-0339200000-ead78bedccbca204d565	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pexidartinib 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 - Pexidartinib 10V, Positive-QTOF	splash10-014i-0111900000-ebc59003a72159d98d30	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pexidartinib 20V, Positive-QTOF	splash10-014i-0965700000-b03096ad3bcbe82a1783	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pexidartinib 40V, Positive-QTOF	splash10-014i-1970000000-48ca9e7852e4ce088323	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pexidartinib 10V, Negative-QTOF	splash10-014i-0101900000-634ee789fbfbfbca7826	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pexidartinib 20V, Negative-QTOF	splash10-014j-0926800000-ae8bd8765105f7300c1d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pexidartinib 40V, Negative-QTOF	splash10-0002-1930000000-6798bfaa3bedb8517e0d	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12978

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35308322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pexidartinib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

145373

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 Pexidartinib (HMDB0256360)

MOL for HMDB0256360 (Pexidartinib)

3D MOL for HMDB0256360 (Pexidartinib)

3D SDF for HMDB0256360 (Pexidartinib)

3D-SDF for HMDB0256360 (Pexidartinib)

PDB for HMDB0256360 (Pexidartinib)

3D PDB for HMDB0256360 (Pexidartinib)

SMILES for HMDB0256360 (Pexidartinib)

INCHI for HMDB0256360 (Pexidartinib)

Structure for HMDB0256360 (Pexidartinib)

3D Structure for HMDB0256360 (Pexidartinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra