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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:43:13 UTC

Update Date

2021-09-26 23:03:20 UTC

HMDB ID

HMDB0251365

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dilmapimod

Description

Dilmapimod belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Dilmapimod is a moderately basic compound (based on its pKa). Dilmapimod (SB-681323) is a p38 MAP-kinase inhibitor that has potential uses in inflammatory conditions such as RA (Rheumatoid Arthritis). In diseases such as RA and IBD, TNFα blockade through either anti-TNFα antibodies or use of soluble TNFα receptors. Methotrexate (common treatment for RA patients) also has potential liver toxicity. Inhibition of p38α offers significant inhibition of TNFα, and cytokines such as IL-1β and IL-6, which offer additional therapeutic efficacy. Previous p38 MAP-kinase inhibitors have been hindered in development by liver toxicity. Dilmapimod reduces the levels of proinflammatory cytokines and chemokines and reduce cellular infiltration to sites of inflammation, thereby reducing local damage. Dilmapimod has been used in trials studying the treatment and diagnostic of Nerve Trauma, Inflammation, Pain, Neuropathic, Arthritis, Rheumatoid, and Coronary Heart Disease, among others. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dilmapimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dilmapimod 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

  Mrv1652310201623262D          

 33 36  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    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
    1.4289    0.8250    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
    2.1434   -0.4125    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
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 N   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
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    3.5724   -2.8875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END

HMDB0251365
     RDKit          3D
Dilmapimod
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.3361    3.8691   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    4.0322   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    5.2416   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    5.3888    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    6.5722    0.9414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    4.3192    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    3.1293    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.9420    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.6785    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.6084    0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.4807    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.5175    0.7575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.6460    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.2786    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.1572    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.9305   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -2.0493   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -0.6691    0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -0.6861   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.4917    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.4722   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -0.7417   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -1.8738   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -2.9589   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.8612   -0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -3.0679   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -3.9078    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -3.5305    1.7065 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -5.0807    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -5.4755   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -4.6660   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -3.4681   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.6965   -2.8014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.8104   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    4.4294   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    4.4081   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    6.0622   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465    4.4153    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    2.3031    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    1.4195    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.5388    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.5552    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -1.1169    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.6038    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.0644   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.0732   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -1.8406   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    1.3776   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -0.7405   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -5.7042    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -6.4121   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -4.9986   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
  8  2  1  0
 20  9  1  0
 32 26  1  0
 25 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 22 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

  Mrv1652310201623262D          

 33 36  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    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
    1.4289    0.8250    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
    2.1434   -0.4125    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
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 N   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
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    3.5724   -2.8875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251365

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(F)=CC=C1C1=C2C=CC(=O)N(C2=NC(NC(CO)CO)=N1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)

> <INCHI_KEY>
ORVNHOYNEHYKJG-UHFFFAOYSA-N

> <FORMULA>
C23H19F3N4O3

> <MOLECULAR_WEIGHT>
456.425

> <EXACT_MASS>
456.140924977

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.31354937137588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.595844110333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992112106128413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.383870871467522

> <JCHEM_PKA_STRONGEST_BASIC>
1.7417045170046488

> <JCHEM_POLAR_SURFACE_AREA>
98.58000000000001

> <JCHEM_REFRACTIVITY>
117.99969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251365
     RDKit          3D
Dilmapimod
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.3361    3.8691   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    4.0322   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    5.2416   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    5.3888    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    6.5722    0.9414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    4.3192    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    3.1293    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.9420    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.6785    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.6084    0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.4807    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.5175    0.7575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.6460    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.2786    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.1572    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.9305   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -2.0493   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -0.6691    0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -0.6861   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.4917    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.4722   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -0.7417   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -1.8738   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -2.9589   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.8612   -0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -3.0679   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -3.9078    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -3.5305    1.7065 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -5.0807    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -5.4755   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -4.6660   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -3.4681   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.6965   -2.8014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.8104   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    4.4294   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    4.4081   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    6.0622   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465    4.4153    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    2.3031    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    1.4195    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.5388    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.5552    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -1.1169    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.6038    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.0644   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.0732   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -1.8406   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    1.3776   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -0.7405   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -5.7042    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -6.4121   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -4.9986   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
  8  2  1  0
 20  9  1  0
 32 26  1  0
 25 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 22 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0       2.667  -4.620   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       8.002  -4.620   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       2.667   6.160   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17    8                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   14   26   30                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0251365
HETATM    1  C1  UNL     1      -0.336   3.869  -1.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.451   4.032  -0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.116   5.242  -0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.148   5.389   0.816  1.00  0.00           C  
HETATM    5  F1  UNL     1      -3.787   6.572   0.941  1.00  0.00           F  
HETATM    6  C5  UNL     1      -3.527   4.319   1.589  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.851   3.129   1.432  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.807   2.942   0.538  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.093   1.678   0.401  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.235   1.608   0.608  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.956   0.481   0.491  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.380   0.518   0.757  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.201  -0.646   0.646  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.608  -0.279   1.102  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.570   0.157   2.447  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.326  -0.931  -0.862  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.098  -2.049  -1.109  1.00  0.00           O  
HETATM   18  N3  UNL     1       0.351  -0.669   0.146  1.00  0.00           N  
HETATM   19  C13 UNL     1      -0.971  -0.686  -0.078  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.715   0.492   0.047  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.057   0.472  -0.182  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.634  -0.742  -0.536  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.849  -1.874  -0.644  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.418  -2.959  -0.968  1.00  0.00           O  
HETATM   25  N4  UNL     1      -1.525  -1.861  -0.419  1.00  0.00           N  
HETATM   26  C18 UNL     1      -0.786  -3.068  -0.554  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.672  -3.908   0.545  1.00  0.00           C  
HETATM   28  F2  UNL     1      -1.279  -3.531   1.707  1.00  0.00           F  
HETATM   29  C20 UNL     1       0.005  -5.081   0.535  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.630  -5.476  -0.652  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.537  -4.666  -1.761  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.170  -3.468  -1.706  1.00  0.00           C  
HETATM   33  F3  UNL     1      -0.245  -2.696  -2.801  1.00  0.00           F  
HETATM   34  H1  UNL     1      -0.160   2.810  -1.401  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.664   4.429  -2.111  1.00  0.00           H  
HETATM   36  H3  UNL     1       0.544   4.408  -0.775  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.794   6.062  -0.706  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.347   4.415   2.309  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.165   2.303   2.054  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.812   1.420   1.038  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.836  -1.539   1.152  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.014   0.555   0.492  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.312  -1.117   1.055  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.180  -0.604   2.959  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.815  -0.064  -1.368  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.340  -1.073  -1.332  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.908  -1.841  -1.661  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.639   1.378  -0.091  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.710  -0.741  -0.715  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.065  -5.704   1.424  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.161  -6.412  -0.630  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.032  -4.999  -2.661  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    8
CONECT    3    4   37
CONECT    4    5    6    6
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12   18   18
CONECT   12   13   40
CONECT   13   14   16   41
CONECT   14   15   42   43
CONECT   15   44
CONECT   16   17   45   46
CONECT   17   47
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21
CONECT   21   22   22   48
CONECT   22   23   49
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   29   30   30   50
CONECT   30   31   51
CONECT   31   32   32   52
CONECT   32   33
END

HMDB0251365
     RDKit          3D
Dilmapimod
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.3361    3.8691   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    4.0322   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    5.2416   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    5.3888    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    6.5722    0.9414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    4.3192    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    3.1293    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.9420    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.6785    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.6084    0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.4807    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.5175    0.7575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.6460    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.2786    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.1572    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.9305   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -2.0493   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -0.6691    0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -0.6861   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.4917    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.4722   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -0.7417   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -1.8738   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -2.9589   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.8612   -0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -3.0679   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -3.9078    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -3.5305    1.7065 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -5.0807    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -5.4755   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -4.6660   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -3.4681   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.6965   -2.8014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.8104   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    4.4294   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    4.4081   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    6.0622   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465    4.4153    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    2.3031    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    1.4195    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.5388    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.5552    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -1.1169    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.6038    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.0644   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.0732   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -1.8406   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    1.3776   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -0.7405   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -5.7042    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -6.4121   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -4.9986   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
  8  2  1  0
 20  9  1  0
 32 26  1  0
 25 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 22 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₁₉F₃N₄O₃

Average Molecular Weight

456.425

Monoisotopic Molecular Weight

456.140924977

IUPAC Name

8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

Traditional Name

8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

CAS Registry Number

Not Available

SMILES

CC1=CC(F)=CC=C1C1=C2C=CC(=O)N(C2=NC(NC(CO)CO)=N1)C1=C(F)C=CC=C1F

InChI Identifier

InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)

InChI Key

ORVNHOYNEHYKJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
Pyridopyrimidine
Pyrido[2,3-d]pyrimidine
Aminopyrimidine
Fluorobenzene
Halobenzene
Pyridinone
Toluene
Aryl fluoride
Pyridine
Benzenoid
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Lactam
Azacycle
Organic oxide
Organofluoride
Organohalogen compound
Organonitrogen compound
Alcohol
Amine
Organooxygen compound
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
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: HMDB0251365)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.03	ALOGPS
logP	3.6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118 m³·mol⁻¹	ChemAxon
Polarizability	43.31 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.639	30932474
DeepCCS	[M-H]-	196.281	30932474
DeepCCS	[M-2H]-	229.661	30932474
DeepCCS	[M+Na]+	204.778	30932474
AllCCS	[M+H]+	204.6	32859911
AllCCS	[M+H-H2O]+	202.3	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	200.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dilmapimod	CC1=CC(F)=CC=C1C1=C2C=CC(=O)N(C2=NC(NC(CO)CO)=N1)C1=C(F)C=CC=C1F	4469.9	Standard polar	33892256
Dilmapimod	CC1=CC(F)=CC=C1C1=C2C=CC(=O)N(C2=NC(NC(CO)CO)=N1)C1=C(F)C=CC=C1F	3360.7	Standard non polar	33892256
Dilmapimod	CC1=CC(F)=CC=C1C1=C2C=CC(=O)N(C2=NC(NC(CO)CO)=N1)C1=C(F)C=CC=C1F	3508.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dilmapimod,3TMS,isomer #1	CC1=CC(F)=CC=C1C1=NC(N(C(CO[Si](C)(C)C)CO[Si](C)(C)C)[Si](C)(C)C)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F	3379.1	Semi standard non polar	33892256
Dilmapimod,3TMS,isomer #1	CC1=CC(F)=CC=C1C1=NC(N(C(CO[Si](C)(C)C)CO[Si](C)(C)C)[Si](C)(C)C)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F	3359.3	Standard non polar	33892256
Dilmapimod,3TMS,isomer #1	CC1=CC(F)=CC=C1C1=NC(N(C(CO[Si](C)(C)C)CO[Si](C)(C)C)[Si](C)(C)C)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F	4012.6	Standard polar	33892256
Dilmapimod,3TBDMS,isomer #1	CC1=CC(F)=CC=C1C1=NC(N(C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F	3854.2	Semi standard non polar	33892256
Dilmapimod,3TBDMS,isomer #1	CC1=CC(F)=CC=C1C1=NC(N(C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F	3830.9	Standard non polar	33892256
Dilmapimod,3TBDMS,isomer #1	CC1=CC(F)=CC=C1C1=NC(N(C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F	4175.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0009600000-6276e99663835a65a602	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilmapimod GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	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 - Dilmapimod 10V, Positive-QTOF	splash10-0a4r-0000900000-ba9bf0e45cf3ef93e92c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 20V, Positive-QTOF	splash10-052r-1002900000-63d5c9768367aac299b4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 40V, Positive-QTOF	splash10-02u0-1109000000-ff7d6fbd142d85400a18	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 10V, Negative-QTOF	splash10-0a4i-0001900000-5ecd1115901b497305fc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 20V, Negative-QTOF	splash10-0a4r-0003900000-8e7bf629c0263be46699	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 40V, Negative-QTOF	splash10-001i-5019200000-871d0694b7ba54886431	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 10V, Positive-QTOF	splash10-0a4i-0000900000-f053a7fe956f4d9688cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 20V, Positive-QTOF	splash10-0a4i-0000900000-16a6bec4de4d0ab61569	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 40V, Positive-QTOF	splash10-01q9-0009200000-1a175478271fbabf0edd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 10V, Negative-QTOF	splash10-0a4i-0000900000-5432408319cd0de11251	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 20V, Negative-QTOF	splash10-001i-0009500000-43ffa8018323dc1c91b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilmapimod 40V, Negative-QTOF	splash10-0pb9-0049500000-b1b627f459c202b9baaf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12140

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10297982

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 Dilmapimod (HMDB0251365)

MOL for HMDB0251365 (Dilmapimod)

3D MOL for HMDB0251365 (Dilmapimod)

3D SDF for HMDB0251365 (Dilmapimod)

3D-SDF for HMDB0251365 (Dilmapimod)

PDB for HMDB0251365 (Dilmapimod)

3D PDB for HMDB0251365 (Dilmapimod)

SMILES for HMDB0251365 (Dilmapimod)

INCHI for HMDB0251365 (Dilmapimod)

Structure for HMDB0251365 (Dilmapimod)

3D Structure for HMDB0251365 (Dilmapimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra