Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:16:07 UTC

Update Date

2021-09-26 22:55:09 UTC

HMDB ID

HMDB0246234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cridanimod

Description

Cridanimod belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review very few articles have been published on Cridanimod. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cridanimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cridanimod 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

HMDB0246234
     RDKit          3D
Cridanimod
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.0535    2.3683    1.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    2.6129    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    3.8493   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.6476   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.4400   -0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3837   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.4335   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.3554   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.1848    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.8736    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.8008    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -1.8740    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -2.9471    1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -1.7681    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.8164    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -2.7504    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.6062   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.5120   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.5871   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    4.2783    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    2.1897   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.4875   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    2.3712   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    2.1809   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.0823    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.8150    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -3.7538    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -3.6347    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -1.5298   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.4035   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 11  6  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END


  Mrv0541 05031420052D          

 19 21  0  0  0  0            999 V2000
    5.0013    1.2375    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    2.0625    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
    4.2868    0.8250    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
    4.2868    2.4750    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
    2.8579    3.3000    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
    2.1434    1.2375    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    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246234

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)

> <INCHI_KEY>
UOMKBIIXHQIERR-UHFFFAOYSA-N

> <FORMULA>
C15H11NO3

> <MOLECULAR_WEIGHT>
253.2527

> <EXACT_MASS>
253.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.57105521363737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(9-oxo-9,10-dihydroacridin-10-yl)acetic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.6009381866666663

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6768581416325596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1756713663616964

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
70.04299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9-oxoacridin-10-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246234
     RDKit          3D
Cridanimod
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.0535    2.3683    1.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    2.6129    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    3.8493   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.6476   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.4400   -0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3837   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.4335   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.3554   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.1848    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.8736    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.8008    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -1.8740    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -2.9471    1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -1.7681    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.8164    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -2.7504    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.6062   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.5120   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.5871   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    4.2783    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    2.1897   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.4875   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    2.3712   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    2.1809   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.0823    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.8150    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -3.7538    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -3.6347    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -1.5298   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.4035   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 11  6  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   13                                                       
CONECT    9   14   16                                                       
CONECT   10    5   12   15                                                  
CONECT   11    6   13   15                                                  
CONECT   12    7   10   16                                                  
CONECT   13    8   11   16                                                  
CONECT   14    9   17   18                                                  
CONECT   15   10   11   19                                                  
CONECT   16    9   12   13                                                  
CONECT   17   14                                                            
CONECT   18   14                                                            
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0246234
HETATM    1  O1  UNL     1      -1.053   2.368   1.291  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.156   2.613   0.053  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.704   3.849  -0.265  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.722   1.648  -0.988  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.188   0.440  -0.425  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.142   0.384  -0.159  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.011   1.434  -0.348  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.358   1.355  -0.061  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.895   0.185   0.442  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.040  -0.874   0.639  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.680  -0.801   0.352  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.845  -1.874   0.569  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.324  -2.947   1.029  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.498  -1.768   0.285  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.363  -2.816   0.499  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.696  -2.750   0.240  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.236  -1.606  -0.255  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.397  -0.512  -0.489  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.042  -0.587  -0.225  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.419   4.278   0.343  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.059   2.190  -1.598  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.559   1.488  -1.710  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.661   2.371  -0.722  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.040   2.181  -0.212  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.944   0.082   0.679  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.414  -1.815   1.033  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.948  -3.754   0.900  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.313  -3.635   0.440  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.293  -1.530  -0.467  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.826   0.403  -0.871  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6   19
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   18   29
CONECT   18   19   19   30
END

HMDB0246234
     RDKit          3D
Cridanimod
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.0535    2.3683    1.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    2.6129    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    3.8493   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.6476   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    0.4400   -0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3837   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.4335   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.3554   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.1848    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.8736    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.8008    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -1.8740    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -2.9471    1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -1.7681    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.8164    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -2.7504    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.6062   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.5120   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.5871   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    4.2783    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    2.1897   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.4875   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    2.3712   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    2.1809   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.0823    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.8150    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -3.7538    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -3.6347    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -1.5298   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.4035   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 11  6  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Carboxymethyl-9-acridanone	MeSH
10-Carboxymethyl-9-acridanone, sodium salt	MeSH
Acridone N-methyl-N-(alpha,D-glucopyranosyl)ammonium 10-methylenecarboxylate	MeSH
9-oxo-10-Acridineacetic acid	MeSH
Cycloferon	MeSH
Cridanimod sodium	MeSH
Cridanimod	MeSH
2-(9-oxo-9,10-Dihydroacridin-10-yl)acetate	Generator

Chemical Formula

C₁₅H₁₁NO₃

Average Molecular Weight

253.2527

Monoisotopic Molecular Weight

253.073893223

IUPAC Name

2-(9-oxo-9,10-dihydroacridin-10-yl)acetic acid

Traditional Name

(9-oxoacridin-10-yl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)

InChI Key

UOMKBIIXHQIERR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Alpha-amino acid or derivatives
Dihydroquinoline
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	2.55	ALOGPS
logP	2.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.04 m³·mol⁻¹	ChemAxon
Polarizability	25.57 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	182.353	30932474
DeepCCS	[M+Na]+	157.582	30932474
AllCCS	[M+H]+	155.1	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	158.1	32859911
AllCCS	[M+Na-2H]-	157.3	32859911
AllCCS	[M+HCOO]-	156.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cridanimod	OC(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12	3344.7	Standard polar	33892256
Cridanimod	OC(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12	1765.4	Standard non polar	33892256
Cridanimod	OC(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12	2780.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cridanimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2390000000-310218c0628afb98df33	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cridanimod GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cridanimod GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cridanimod GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cridanimod LC-ESI-qTof , Positive-QTOF	splash10-0002-2920000000-b0134d6ccd3319a31756	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cridanimod , positive-QTOF	splash10-0002-2920000000-b0134d6ccd3319a31756	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 10V, Positive-QTOF	splash10-0udi-0090000000-d59a90aad2596f005d78	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 20V, Positive-QTOF	splash10-0udi-0090000000-efba2e1cf90ee56fd6a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 40V, Positive-QTOF	splash10-0006-4960000000-9bb54dad4cc3dbd6abe5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 10V, Negative-QTOF	splash10-0udi-0090000000-963a9480b4c2aa827b02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 20V, Negative-QTOF	splash10-0zfr-0090000000-76a0068b76cc2a6001a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 40V, Negative-QTOF	splash10-0a4i-7290000000-974c869f59ea2cdd4760	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 10V, Positive-QTOF	splash10-0zfr-0090000000-3d01812b1b1c56a24fb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 20V, Positive-QTOF	splash10-0a4i-0090000000-0f66c8c7117700b524e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 40V, Positive-QTOF	splash10-0a4i-3590000000-2a335a59cf2829551259	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 10V, Negative-QTOF	splash10-0zfr-0090000000-bbc972dc9c505439a142	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 20V, Negative-QTOF	splash10-0a4i-0090000000-c02e2ca5fe3f5c7a2983	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cridanimod 40V, Negative-QTOF	splash10-0a59-1490000000-985664ced7376d65f01d	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

DB13674

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34903

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

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 Cridanimod (HMDB0246234)

MOL for HMDB0246234 (Cridanimod)

3D MOL for HMDB0246234 (Cridanimod)

3D SDF for HMDB0246234 (Cridanimod)

3D-SDF for HMDB0246234 (Cridanimod)

PDB for HMDB0246234 (Cridanimod)

3D PDB for HMDB0246234 (Cridanimod)

SMILES for HMDB0246234 (Cridanimod)

INCHI for HMDB0246234 (Cridanimod)

Structure for HMDB0246234 (Cridanimod)

3D Structure for HMDB0246234 (Cridanimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra