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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:21:45 UTC

Update Date

2021-09-26 23:11:32 UTC

HMDB ID

HMDB0256101

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pamapimod

Description

pamapimod, also known as R1503 or ro 4402257, belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review a significant number of articles have been published on pamapimod. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pamapimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pamapimod 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


  Mrv0541 05041404002D          

 29 31  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  4  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 18  2  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
M  END

HMDB0256101
     RDKit          3D
Pamapimod
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.2738   -1.3916   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.9519   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.3706   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -2.1249   -0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -0.9540    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -1.3428    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.0604    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -0.3234   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -0.0768   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -0.5849   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737   -0.3586   -2.4989 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -1.3245   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -1.5743    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -2.3112    1.5135 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.1278    2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.2672    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.0803    2.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    1.4231    2.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.0070    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.3596    1.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596    1.0231    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.3454   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.8127   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    3.6076   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -0.4668    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -1.0016   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -2.3854    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.2232    0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.1603    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.0135   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.4833   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.8833   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.0937   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.5084   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -1.7306   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.2068    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    1.4110    3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    2.0503    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    1.5108    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    1.1079   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.7704   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    2.9397   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    3.1644   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982    3.9382    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -0.7596    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.0480    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584   -0.5013   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496   -0.8776   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -2.6615    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  1  0
 28 29  2  0
 29  2  1  0
 13  7  1  0
 29 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
M  END


  Mrv0541 05041404002D          

 29 31  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  4  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 18  2  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256101

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)C(OC2=C(F)C=C(F)C=C2)=CC2=CNC(=NC(CCO)CCO)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)

> <INCHI_KEY>
JYYLVUFNAHSSFE-UHFFFAOYSA-N

> <FORMULA>
C19H20F2N4O4

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.145261558

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.757694554971536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)imino]-8-methyl-2H,3H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.20999835522328547

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.625289986154929

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.663330578763882

> <JCHEM_PKA_STRONGEST_BASIC>
12.70104526204015

> <JCHEM_POLAR_SURFACE_AREA>
106.75000000000001

> <JCHEM_REFRACTIVITY>
101.76259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)imino]-8-methyl-3H-pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256101
     RDKit          3D
Pamapimod
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.2738   -1.3916   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.9519   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.3706   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -2.1249   -0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -0.9540    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -1.3428    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.0604    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -0.3234   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -0.0768   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -0.5849   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737   -0.3586   -2.4989 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -1.3245   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -1.5743    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -2.3112    1.5135 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.1278    2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.2672    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.0803    2.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    1.4231    2.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.0070    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.3596    1.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596    1.0231    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.3454   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.8127   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    3.6076   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -0.4668    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -1.0016   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -2.3854    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.2232    0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.1603    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.0135   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.4833   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.8833   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.0937   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.5084   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -1.7306   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.2068    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    1.4110    3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    2.0503    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    1.5108    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    1.1079   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.7704   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    2.9397   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    3.1644   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982    3.9382    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -0.7596    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.0480    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584   -0.5013   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496   -0.8776   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -2.6615    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  1  0
 28 29  2  0
 29  2  1  0
 13  7  1  0
 29 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2    3   12                                                       
CONECT    3    2   15                                                       
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   26                                                       
CONECT    7    5   27                                                       
CONECT    8   11   16                                                       
CONECT    9   12   14                                                       
CONECT   10   11   22                                                       
CONECT   11    8   10   17                                                  
CONECT   12    2    9   20                                                  
CONECT   13    4    5   23                                                  
CONECT   14    9   15   21                                                  
CONECT   15    3   14   29                                                  
CONECT   16    8   18   29                                                  
CONECT   17   11   24   25                                                  
CONECT   18   16   25   28                                                  
CONECT   19   22   23   24                                                  
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22   10   19                                                       
CONECT   23   13   19                                                       
CONECT   24   17   19                                                       
CONECT   25    1   17   18                                                  
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28   18                                                            
CONECT   29   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0256101
HETATM    1  C1  UNL     1      -0.274  -1.392  -1.108  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.584  -0.952  -0.007  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.868  -1.371  -0.004  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.277  -2.125  -0.949  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.671  -0.954   1.033  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.977  -1.343   1.094  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.950  -1.060   0.162  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.775  -0.323  -0.972  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.797  -0.077  -1.870  1.00  0.00           C  
HETATM   10  C7  UNL     1       7.056  -0.585  -1.636  1.00  0.00           C  
HETATM   11  F1  UNL     1       8.074  -0.359  -2.499  1.00  0.00           F  
HETATM   12  C8  UNL     1       7.230  -1.324  -0.496  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.216  -1.574   0.403  1.00  0.00           C  
HETATM   14  F2  UNL     1       6.441  -2.311   1.513  1.00  0.00           F  
HETATM   15  C10 UNL     1       2.159  -0.128   2.038  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.859   0.267   1.991  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.272   1.080   2.939  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.014   1.423   2.820  1.00  0.00           N  
HETATM   19  C13 UNL     1      -1.781   1.007   1.801  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.988   1.360   1.737  1.00  0.00           N  
HETATM   21  C14 UNL     1      -3.960   1.023   0.737  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.539   1.345  -0.654  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.250   2.813  -0.869  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.362   3.608  -0.611  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.195  -0.467   0.840  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.190  -1.002  -0.137  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.280  -2.385   0.112  1.00  0.00           O  
HETATM   28  N4  UNL     1      -1.244   0.223   0.873  1.00  0.00           N  
HETATM   29  C19 UNL     1       0.065  -0.160   0.941  1.00  0.00           C  
HETATM   30  H1  UNL     1      -1.097  -2.014  -0.743  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.712  -0.483  -1.573  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.321  -1.883  -1.904  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.825   0.094  -1.195  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.647   0.508  -2.766  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.214  -1.731  -0.298  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.779   0.207   2.859  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.897   1.411   3.757  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.403   2.050   3.583  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.929   1.511   0.966  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.393   1.108  -1.329  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.662   0.770  -0.953  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.016   2.940  -1.947  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.372   3.164  -0.304  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.398   3.938   0.309  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.540  -0.760   1.862  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.243  -1.048   0.678  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.158  -0.501  -0.030  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.750  -0.878  -1.170  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.206  -2.662   0.327  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29
CONECT    3    4    4    5
CONECT    5    6   15   15
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   12   13   13   35
CONECT   13   14
CONECT   15   16   36
CONECT   16   17   17   29
CONECT   17   18   37
CONECT   18   19   38
CONECT   19   20   20   28
CONECT   20   21
CONECT   21   22   25   39
CONECT   22   23   40   41
CONECT   23   24   42   43
CONECT   24   44
CONECT   25   26   45   46
CONECT   26   27   47   48
CONECT   27   49
CONECT   28   29   29
END

HMDB0256101
     RDKit          3D
Pamapimod
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.2738   -1.3916   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.9519   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.3706   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -2.1249   -0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -0.9540    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -1.3428    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.0604    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -0.3234   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -0.0768   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -0.5849   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737   -0.3586   -2.4989 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -1.3245   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -1.5743    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -2.3112    1.5135 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.1278    2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.2672    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.0803    2.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    1.4231    2.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.0070    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.3596    1.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596    1.0231    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.3454   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.8127   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    3.6076   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -0.4668    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -1.0016   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -2.3854    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.2232    0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.1603    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.0135   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.4833   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.8833   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.0937   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.5084   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -1.7306   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.2068    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    1.4110    3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    2.0503    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    1.5108    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    1.1079   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.7704   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    2.9397   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    3.1644   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982    3.9382    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -0.7596    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -1.0480    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584   -0.5013   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496   -0.8776   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -2.6615    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  1  0
 28 29  2  0
 29  2  1  0
 13  7  1  0
 29 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
R1503	ChEBI
Ro 4402257	ChEBI

Chemical Formula

C₁₉H₂₀F₂N₄O₄

Average Molecular Weight

406.3833

Monoisotopic Molecular Weight

406.145261558

IUPAC Name

6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)imino]-8-methyl-2H,3H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

Traditional Name

6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)imino]-8-methyl-3H-pyrido[2,3-d]pyrimidin-7-one

CAS Registry Number

Not Available

SMILES

CN1C(=O)C(OC2=C(F)C=C(F)C=C2)=CC2=CNC(=NC(CCO)CCO)N=C12

InChI Identifier

InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)

InChI Key

JYYLVUFNAHSSFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Pyrido[2,3-d]pyrimidine
Pyridopyrimidine
Phenoxy compound
Phenol ether
Aminopyrimidine
Fluorobenzene
Halobenzene
Pyridinone
Secondary aliphatic/aromatic amine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Pyrimidine
Benzenoid
Heteroaromatic compound
Lactam
Azacycle
Organoheterocyclic compound
Secondary amine
Primary alcohol
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.41	ALOGPS
logP	-0.21	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	12.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.76 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	219.796	30932474
DeepCCS	[M+Na]+	195.024	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pamapimod	CN1C(=O)C(OC2=C(F)C=C(F)C=C2)=CC2=CNC(=NC(CCO)CCO)N=C12	3738.7	Standard polar	33892256
Pamapimod	CN1C(=O)C(OC2=C(F)C=C(F)C=C2)=CC2=CNC(=NC(CCO)CCO)N=C12	3160.3	Standard non polar	33892256
Pamapimod	CN1C(=O)C(OC2=C(F)C=C(F)C=C2)=CC2=CNC(=NC(CCO)CCO)N=C12	3424.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pamapimod,3TMS,isomer #1	CN1C(=O)C(OC2=CC=C(F)C=C2F)=CC2=CN([Si](C)(C)C)C(=NC(CCO[Si](C)(C)C)CCO[Si](C)(C)C)N=C21	3212.8	Semi standard non polar	33892256
Pamapimod,3TMS,isomer #1	CN1C(=O)C(OC2=CC=C(F)C=C2F)=CC2=CN([Si](C)(C)C)C(=NC(CCO[Si](C)(C)C)CCO[Si](C)(C)C)N=C21	3175.2	Standard non polar	33892256
Pamapimod,3TMS,isomer #1	CN1C(=O)C(OC2=CC=C(F)C=C2F)=CC2=CN([Si](C)(C)C)C(=NC(CCO[Si](C)(C)C)CCO[Si](C)(C)C)N=C21	4057.0	Standard polar	33892256
Pamapimod,3TBDMS,isomer #1	CN1C(=O)C(OC2=CC=C(F)C=C2F)=CC2=CN([Si](C)(C)C(C)(C)C)C(=NC(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)N=C21	3790.9	Semi standard non polar	33892256
Pamapimod,3TBDMS,isomer #1	CN1C(=O)C(OC2=CC=C(F)C=C2F)=CC2=CN([Si](C)(C)C(C)(C)C)C(=NC(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)N=C21	3630.0	Standard non polar	33892256
Pamapimod,3TBDMS,isomer #1	CN1C(=O)C(OC2=CC=C(F)C=C2F)=CC2=CN([Si](C)(C)C(C)(C)C)C(=NC(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)N=C21	4158.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-1469000000-a110b067f077d7fa23ab	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pamapimod GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

17347490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90685

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 Pamapimod (HMDB0256101)

MOL for HMDB0256101 (Pamapimod)

3D MOL for HMDB0256101 (Pamapimod)

3D SDF for HMDB0256101 (Pamapimod)

3D-SDF for HMDB0256101 (Pamapimod)

PDB for HMDB0256101 (Pamapimod)

3D PDB for HMDB0256101 (Pamapimod)

SMILES for HMDB0256101 (Pamapimod)

INCHI for HMDB0256101 (Pamapimod)

Structure for HMDB0256101 (Pamapimod)

3D Structure for HMDB0256101 (Pamapimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra