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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:57:15 UTC

Update Date

2021-09-26 23:03:40 UTC

HMDB ID

HMDB0251587

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Doramapimod

Description

Doramapimod, also known as birb 796, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Doramapimod is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Doramapimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Doramapimod 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 02231216392D          

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 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END

HMDB0251587
     RDKit          3D
Doramapimod
 76 80  0  0  0  0  0  0  0  0999 V2000
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 39 76  1  0
M  END

  Mrv0541 02231216392D          

 39 43  0  0  0  0            999 V2000
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.4868    0.0000 C   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251587

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)

> <INCHI_KEY>
MVCOAUNKQVWQHZ-UHFFFAOYSA-N

> <FORMULA>
C31H37N5O3

> <MOLECULAR_WEIGHT>
527.6572

> <EXACT_MASS>
527.289640075

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.731204437863575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
6.370042223333334

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.581485073582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.464862770441718

> <JCHEM_PKA_STRONGEST_BASIC>
6.782270127093942

> <JCHEM_POLAR_SURFACE_AREA>
80.65

> <JCHEM_REFRACTIVITY>
157.00989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doramapimod

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251587
     RDKit          3D
Doramapimod
 76 80  0  0  0  0  0  0  0  0999 V2000
   -9.1889   -0.3720    3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0589    0.1389    2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8261    1.4854    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    1.9254    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    1.0408    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    1.3978   -0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    1.6677   -1.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    1.8953   -2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    2.2546   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    3.6659   -3.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    1.2764   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    2.2519   -3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954    1.7524   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    1.4391    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    1.4061    1.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    0.9781    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    1.2474    2.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.2236    0.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.2218    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.3703    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.0665    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -1.1281    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -1.5706    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.9142    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149   -1.5873    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354   -1.6579    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.4407   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904    0.2640    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -0.5160    1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   -1.8337    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.5376    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -1.7369    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -2.8142   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -3.5066   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -3.0834   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.9932   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.3114    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571   -0.3230    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242   -0.7609    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7991   -1.0568    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8031    0.4201    3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7528   -0.9589    3.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4507    2.2317    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    2.9835    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254    3.5971   -4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    4.2934   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    4.2153   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    1.8732   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.6301   -4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    0.6012   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.2334   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.9999   -4.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    2.5292   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.8951   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.9071    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.0251   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.2025    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.4046    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512    0.1630    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.9560    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -2.6298    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -1.0786    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809   -0.7110   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    0.2248   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    0.6686   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    1.2227    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -2.3955    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476   -1.9568    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -2.7822   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -3.4568    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -3.1058   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -4.3493   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -3.5634   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -1.7151   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911   -1.0195    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042   -1.8413    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
  5 38  1  0
 38 39  2  0
 39  2  1  0
 14  6  1  0
 37 19  1  0
 31 26  1  0
 37 32  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.749  10.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.605   9.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.860   9.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.004   8.688   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.684   7.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.219   6.706   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.925   7.737   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.828   6.152   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.335   6.472   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.105   5.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.074   3.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.636   4.977   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.168   4.816   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.475   3.445   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.797   6.509   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   31   35                                                  
CONECT   31   30   17   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   10   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0251587
HETATM    1  C1  UNL     1      -9.189  -0.372   3.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.059   0.139   2.215  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.826   1.485   2.049  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.738   1.925   1.249  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.923   1.041   0.646  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.802   1.398  -0.194  1.00  0.00           N  
HETATM    7  N2  UNL     1      -4.920   1.668  -1.481  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.703   1.895  -2.037  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.464   2.255  -3.483  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.986   3.666  -3.691  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.267   1.276  -4.351  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.021   2.252  -3.834  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.795   1.752  -1.016  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.523   1.439   0.139  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.939   1.406   1.450  1.00  0.00           N  
HETATM   16  C13 UNL     1      -1.611   0.978   1.692  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.057   1.247   2.784  1.00  0.00           O  
HETATM   18  N4  UNL     1      -0.926   0.224   0.695  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.401  -0.222   0.847  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.356   0.370   1.621  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.661  -0.066   1.628  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.074  -1.128   0.853  1.00  0.00           C  
HETATM   23  O2  UNL     1       4.404  -1.571   0.864  1.00  0.00           O  
HETATM   24  C18 UNL     1       5.361  -0.914   1.659  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.715  -1.587   1.554  1.00  0.00           C  
HETATM   26  N5  UNL     1       7.235  -1.658   0.227  1.00  0.00           N  
HETATM   27  C20 UNL     1       7.604  -0.441  -0.396  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.690   0.264   0.330  1.00  0.00           C  
HETATM   29  O3  UNL     1       9.368  -0.516   1.193  1.00  0.00           O  
HETATM   30  C22 UNL     1       9.568  -1.834   0.922  1.00  0.00           C  
HETATM   31  C23 UNL     1       8.401  -2.538   0.268  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.120  -1.737   0.070  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.516  -2.814  -0.697  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.652  -3.507  -1.503  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.326  -3.083  -1.523  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.085  -1.993  -0.749  1.00  0.00           C  
HETATM   37  C29 UNL     1       0.800  -1.311   0.048  1.00  0.00           C  
HETATM   38  C30 UNL     1      -6.157  -0.323   0.817  1.00  0.00           C  
HETATM   39  C31 UNL     1      -7.224  -0.761   1.601  1.00  0.00           C  
HETATM   40  H1  UNL     1      -9.799  -1.057   2.420  1.00  0.00           H  
HETATM   41  H2  UNL     1      -9.803   0.420   3.485  1.00  0.00           H  
HETATM   42  H3  UNL     1      -8.753  -0.959   3.900  1.00  0.00           H  
HETATM   43  H4  UNL     1      -8.451   2.232   2.517  1.00  0.00           H  
HETATM   44  H5  UNL     1      -6.604   2.984   1.155  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.925   3.597  -4.276  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.244   4.293  -4.269  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.207   4.215  -2.769  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.943   1.873  -5.036  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.578   0.630  -4.944  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.881   0.601  -3.728  1.00  0.00           H  
HETATM   51  H12 UNL     1      -1.713   1.233  -4.134  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.760   3.000  -4.622  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.403   2.529  -2.963  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.731   1.895  -1.122  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.449   1.907   2.220  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.431  -0.025  -0.174  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.089   1.203   2.237  1.00  0.00           H  
HETATM   58  H19 UNL     1       3.434   0.405   2.249  1.00  0.00           H  
HETATM   59  H20 UNL     1       5.451   0.163   1.405  1.00  0.00           H  
HETATM   60  H21 UNL     1       5.022  -0.956   2.707  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.579  -2.630   1.927  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.370  -1.079   2.290  1.00  0.00           H  
HETATM   63  H24 UNL     1       7.981  -0.711  -1.426  1.00  0.00           H  
HETATM   64  H25 UNL     1       6.726   0.225  -0.609  1.00  0.00           H  
HETATM   65  H26 UNL     1       9.423   0.669  -0.436  1.00  0.00           H  
HETATM   66  H27 UNL     1       8.320   1.223   0.816  1.00  0.00           H  
HETATM   67  H28 UNL     1       9.885  -2.395   1.861  1.00  0.00           H  
HETATM   68  H29 UNL     1      10.448  -1.957   0.256  1.00  0.00           H  
HETATM   69  H30 UNL     1       8.658  -2.782  -0.765  1.00  0.00           H  
HETATM   70  H31 UNL     1       8.185  -3.457   0.854  1.00  0.00           H  
HETATM   71  H32 UNL     1       3.570  -3.106  -0.638  1.00  0.00           H  
HETATM   72  H33 UNL     1       1.941  -4.349  -2.109  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.416  -3.563  -2.129  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.136  -1.715  -0.786  1.00  0.00           H  
HETATM   75  H36 UNL     1      -5.491  -1.019   0.331  1.00  0.00           H  
HETATM   76  H37 UNL     1      -7.404  -1.841   1.730  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3   39
CONECT    3    4   43
CONECT    4    5    5   44
CONECT    5    6   38
CONECT    6    7   14
CONECT    7    8    8
CONECT    8    9   13
CONECT    9   10   11   12
CONECT   10   45   46   47
CONECT   11   48   49   50
CONECT   12   51   52   53
CONECT   13   14   14   54
CONECT   14   15
CONECT   15   16   55
CONECT   16   17   17   18
CONECT   18   19   56
CONECT   19   20   20   37
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23   32
CONECT   23   24
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   27   31
CONECT   27   28   63   64
CONECT   28   29   65   66
CONECT   29   30
CONECT   30   31   67   68
CONECT   31   69   70
CONECT   32   33   33   37
CONECT   33   34   71
CONECT   34   35   35   72
CONECT   35   36   73
CONECT   36   37   37   74
CONECT   38   39   39   75
CONECT   39   76
END

HMDB0251587
     RDKit          3D
Doramapimod
 76 80  0  0  0  0  0  0  0  0999 V2000
   -9.1889   -0.3720    3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0589    0.1389    2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8261    1.4854    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    1.9254    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    1.0408    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    1.3978   -0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    1.6677   -1.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    1.8953   -2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    2.2546   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    3.6659   -3.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    1.2764   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    2.2519   -3.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954    1.7524   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    1.4391    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    1.4061    1.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    0.9781    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    1.2474    2.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.2236    0.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.2218    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.3703    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.0665    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -1.1281    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -1.5706    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.9142    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149   -1.5873    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354   -1.6579    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.4407   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904    0.2640    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -0.5160    1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   -1.8337    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.5376    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -1.7369    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -2.8142   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -3.5066   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -3.0834   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.9932   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.3114    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571   -0.3230    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242   -0.7609    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7991   -1.0568    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8031    0.4201    3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7528   -0.9589    3.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4507    2.2317    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    2.9835    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254    3.5971   -4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    4.2934   -4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    4.2153   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    1.8732   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.6301   -4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    0.6012   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.2334   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.9999   -4.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    2.5292   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.8951   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.9071    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.0251   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.2025    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.4046    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512    0.1630    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.9560    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790   -2.6298    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -1.0786    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809   -0.7110   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    0.2248   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    0.6686   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    1.2227    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -2.3955    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476   -1.9568    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -2.7822   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -3.4568    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -3.1058   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -4.3493   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -3.5634   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -1.7151   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911   -1.0195    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042   -1.8413    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
  5 38  1  0
 38 39  2  0
 39  2  1  0
 14  6  1  0
 37 19  1  0
 31 26  1  0
 37 32  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)urea	ChEBI
1-[3-Tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea	ChEBI
BIRB 796	ChEBI
BIRB-796	ChEBI
1-(5-Tert-butyl-2-P-tolyl-2H-pyrazol-3-yl)-3(4-(2-morpholin-4-yl-ethoxy)naph- thalen-1-yl)urea	MeSH
BIRB796	MeSH

Chemical Formula

C₃₁H₃₇N₅O₃

Average Molecular Weight

527.6572

Monoisotopic Molecular Weight

527.289640075

IUPAC Name

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea

Traditional Name

doramapimod

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C

InChI Identifier

InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)

InChI Key

MVCOAUNKQVWQHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Naphthalene
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Morpholine
Oxazinane
Benzenoid
Heteroaromatic compound
Carbonic acid derivative
Urea
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen 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: HMDB0251587)

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	5.32	ALOGPS
logP	6.37	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.01 m³·mol⁻¹	ChemAxon
Polarizability	59.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.565	30932474
DeepCCS	[M-H]-	217.17	30932474
DeepCCS	[M-2H]-	250.054	30932474
DeepCCS	[M+Na]+	225.478	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	229.6	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	233.0	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	219.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Doramapimod	CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C	4901.3	Standard polar	33892256
Doramapimod	CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C	3850.5	Standard non polar	33892256
Doramapimod	CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C	4672.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Doramapimod,1TMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)NC2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)C=C1	4367.8	Semi standard non polar	33892256
Doramapimod,1TMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)NC2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)C=C1	3891.1	Standard non polar	33892256
Doramapimod,1TMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)NC2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)C=C1	5677.6	Standard polar	33892256
Doramapimod,1TMS,isomer #2	CC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)C=C1	4345.1	Semi standard non polar	33892256
Doramapimod,1TMS,isomer #2	CC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)C=C1	3844.1	Standard non polar	33892256
Doramapimod,1TMS,isomer #2	CC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)C=C1	5675.3	Standard polar	33892256
Doramapimod,2TMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)[Si](C)(C)C)C=C1	4280.9	Semi standard non polar	33892256
Doramapimod,2TMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)[Si](C)(C)C)C=C1	3682.8	Standard non polar	33892256
Doramapimod,2TMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C)[Si](C)(C)C)C=C1	5245.0	Standard polar	33892256
Doramapimod,1TBDMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)NC2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	4551.5	Semi standard non polar	33892256
Doramapimod,1TBDMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)NC2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	4099.3	Standard non polar	33892256
Doramapimod,1TBDMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)NC2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	5639.3	Standard polar	33892256
Doramapimod,1TBDMS,isomer #2	CC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	4551.3	Semi standard non polar	33892256
Doramapimod,1TBDMS,isomer #2	CC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	3987.3	Standard non polar	33892256
Doramapimod,1TBDMS,isomer #2	CC1=CC=C(N2N=C(C(C)(C)C)C=C2NC(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	5645.6	Standard polar	33892256
Doramapimod,2TBDMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4677.2	Semi standard non polar	33892256
Doramapimod,2TBDMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4065.9	Standard non polar	33892256
Doramapimod,2TBDMS,isomer #1	CC1=CC=C(N2N=C(C(C)(C)C)C=C2N(C(=O)N(C2=CC=C(OCCN3CCOCC3)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5260.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 10V, Positive-QTOF	splash10-003r-0290030000-d0c70178952d29bca8f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 20V, Positive-QTOF	splash10-001i-0390000000-de29559d9fb21dd89151	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 40V, Positive-QTOF	splash10-001r-1920000000-aa8511a5614cb8d8b3bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 10V, Negative-QTOF	splash10-004i-0190130000-ed59feaab932c7942064	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 20V, Negative-QTOF	splash10-05di-1692310000-88a286b95902fd4c9ada	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 40V, Negative-QTOF	splash10-0570-3960000000-5fcad3e9376063d2d631	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 10V, Positive-QTOF	splash10-004i-0000190000-ea512a35acec75d3c82f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 20V, Positive-QTOF	splash10-004i-0350390000-387b06235c3737d20c49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 40V, Positive-QTOF	splash10-03k9-9630300000-fb008a1915b63a1f6a14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 10V, Negative-QTOF	splash10-004i-0090030000-a6c0b381b2ad36be4b34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 20V, Negative-QTOF	splash10-004i-1394860000-238ab4475ee8964f4ed8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doramapimod 40V, Negative-QTOF	splash10-01t9-1691210000-ff2da628455146322bc4	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

DB03044

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

156422

PDB ID

Not Available

ChEBI ID

40953

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 Doramapimod (HMDB0251587)

MOL for HMDB0251587 (Doramapimod)

3D MOL for HMDB0251587 (Doramapimod)

3D SDF for HMDB0251587 (Doramapimod)

3D-SDF for HMDB0251587 (Doramapimod)

PDB for HMDB0251587 (Doramapimod)

3D PDB for HMDB0251587 (Doramapimod)

SMILES for HMDB0251587 (Doramapimod)

INCHI for HMDB0251587 (Doramapimod)

Structure for HMDB0251587 (Doramapimod)

3D Structure for HMDB0251587 (Doramapimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra