Hmdb loader

Showing metabocard for Acebilustat (HMDB0247892)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:02:46 UTC
Update Date2021-09-26 22:57:49 UTC
HMDB IDHMDB0247892
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcebilustat
DescriptionAcebilustat belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on Acebilustat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acebilustat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acebilustat 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247892 (Acebilustat)

  Mrv1652309112103032D          

 36 41  0  0  0  0            999 V2000
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -4.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0247892 (Acebilustat)

HMDB0247892
     RDKit          3D
Acebilustat
 63 68  0  0  0  0  0  0  0  0999 V2000
  -10.7171   -0.8169    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7565   -0.2898    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -0.4391    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 35  1  0
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 36  4  1  0
 13  9  1  0
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 30 26  1  0
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 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
M  END
Download

3D SDF for HMDB0247892 (Acebilustat)

  Mrv1652309112103032D          

 36 41  0  0  0  0            999 V2000
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7774   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -4.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  1  0  0  0  0
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  4 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247892

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(CN2CC3CC2CN3CC2=CC=C(OC3=CC=C(C=C3)C3=NC=CO3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)

> <INCHI_KEY>
GERJIEKMNDGSCS-UHFFFAOYSA-N

> <FORMULA>
C29H27N3O4

> <MOLECULAR_WEIGHT>
481.552

> <EXACT_MASS>
481.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.214950298547606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[5-({4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl}methyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
1.9063799724652188

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7845889714788052

> <JCHEM_PKA_STRONGEST_BASIC>
8.039920068358997

> <JCHEM_POLAR_SURFACE_AREA>
79.04

> <JCHEM_REFRACTIVITY>
146.8082

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[5-({4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl}methyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247892 (Acebilustat)

HMDB0247892
     RDKit          3D
Acebilustat
 63 68  0  0  0  0  0  0  0  0999 V2000
  -10.7171   -0.8169    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9510    0.1540    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5102    1.3698    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5196    0.0192    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0012   -1.1936    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380   -1.3495    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -0.2898    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -0.4391    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.8036    0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.9826    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.4539   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.5022   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.2111   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.3565   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    0.9821   -0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    1.4141    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.0192   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.9284    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    0.5635   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.2890   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -0.0683   -2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -0.1879   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    0.9042   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    0.8247   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689   -0.3593   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455   -0.4660    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8049   -1.5773    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -1.3195    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2631    0.0062    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2432    0.4581    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -1.4463   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -1.3686   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.3787   -2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.7440   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.9219    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6747    1.0923    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6007    1.6686   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6557   -2.0396    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503   -2.3126    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524   -1.2810    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    0.5079    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.1010    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.5452    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -1.0205   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.5298   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    0.1087   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    0.4622   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    1.5919    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    2.2856   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.5397    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    1.0943    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    1.1468    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    0.5075    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    1.8274   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118    1.6882   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6570   -1.9751    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1432    0.5718    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -2.3916    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554   -2.2178   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.1652   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.8053   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811    1.7685    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021    2.0563    0.5910 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 31  1  0
 31 32  2  0
 20 33  1  0
 33 34  2  0
  7 35  1  0
 35 36  2  0
 36  4  1  0
 13  9  1  0
 34 17  1  0
 15 11  1  0
 32 22  1  0
 30 26  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
M  END
Download

PDB for HMDB0247892 (Acebilustat)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.916  -0.529   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.583  -0.529   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.583   1.011   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.917   1.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.250   1.011   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.584   1.781   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.918   1.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.918  -0.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.584  -1.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.250  -0.529   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.251  -1.299   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.251  -2.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.585  -3.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.585  -5.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.251  -5.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.918  -5.149   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.918  -3.609   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.251  -7.459   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.497  -8.364   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.021  -9.829   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.481  -9.829   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.006  -8.364   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.418  -1.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.752  -0.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.085  -1.299   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.419  -0.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.419   1.011   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.085   1.781   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.752   1.011   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.753   1.781   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.086   1.011   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.753   3.321   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27    4   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END
Download

3D PDB for HMDB0247892 (Acebilustat)

COMPND    HMDB0247892
HETATM    1  O1  UNL     1     -10.717  -0.817   1.000  1.00  0.00           O  
HETATM    2  C1  UNL     1      -9.951   0.154   0.849  1.00  0.00           C  
HETATM    3  O2  UNL     1     -10.510   1.370   0.490  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.520   0.019   1.042  1.00  0.00           C  
HETATM    5  C3  UNL     1      -8.001  -1.194   1.396  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.638  -1.350   1.586  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.756  -0.290   1.426  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.290  -0.439   1.626  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.712  -0.804   0.377  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.270  -0.983   0.433  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.709  -0.454  -0.881  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.993  -0.502  -1.736  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.826   0.211  -0.648  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.905   1.356  -0.326  1.00  0.00           C  
HETATM   15  N2  UNL     1      -1.568   0.982  -0.819  1.00  0.00           N  
HETATM   16  C12 UNL     1      -0.534   1.414   0.076  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.778   1.019  -0.522  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.920   0.928   0.251  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.139   0.563  -0.327  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.227   0.289  -1.669  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.429  -0.068  -2.225  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.614  -0.188  -1.557  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.450   0.904  -1.441  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.666   0.825  -0.769  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.069  -0.359  -0.196  1.00  0.00           C  
HETATM   26  C21 UNL     1       9.345  -0.466   0.517  1.00  0.00           C  
HETATM   27  N3  UNL     1       9.805  -1.577   1.098  1.00  0.00           N  
HETATM   28  C22 UNL     1      11.000  -1.320   1.657  1.00  0.00           C  
HETATM   29  C23 UNL     1      11.263   0.006   1.397  1.00  0.00           C  
HETATM   30  O4  UNL     1      10.243   0.458   0.716  1.00  0.00           O  
HETATM   31  C24 UNL     1       7.236  -1.446  -0.311  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.018  -1.369  -0.984  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.095   0.379  -2.436  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.864   0.744  -1.870  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.320   0.922   1.067  1.00  0.00           C  
HETATM   36  C29 UNL     1      -7.675   1.092   0.874  1.00  0.00           C  
HETATM   37  H1  UNL     1     -10.601   1.669  -0.479  1.00  0.00           H  
HETATM   38  H2  UNL     1      -8.656  -2.040   1.529  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.250  -2.313   1.864  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.152  -1.281   2.327  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.930   0.508   2.055  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.115  -2.101   0.442  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.811  -0.545   1.317  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.900  -1.020  -1.280  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.320  -1.530  -1.882  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.898   0.109  -2.632  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.815   0.462  -0.964  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.820   1.592   0.733  1.00  0.00           H  
HETATM   49  H13 UNL     1      -3.174   2.286  -0.864  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.540   2.540   0.043  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.625   1.094   1.110  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.835   1.147   1.302  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.005   0.507   0.327  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.131   1.827  -1.891  1.00  0.00           H  
HETATM   55  H19 UNL     1       8.312   1.688  -0.686  1.00  0.00           H  
HETATM   56  H20 UNL     1      11.657  -1.975   2.206  1.00  0.00           H  
HETATM   57  H21 UNL     1      12.143   0.572   1.695  1.00  0.00           H  
HETATM   58  H22 UNL     1       7.535  -2.392   0.134  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.355  -2.218  -1.081  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.155   0.165  -3.489  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.002   0.805  -2.516  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.681   1.769   0.932  1.00  0.00           H  
HETATM   63  H27 UNL     1      -8.102   2.056   0.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   37
CONECT    4    5    5   36
CONECT    5    6   38
CONECT    6    7    7   39
CONECT    7    8   35
CONECT    8    9   40   41
CONECT    9   10   13
CONECT   10   11   42   43
CONECT   11   12   15   44
CONECT   12   13   45   46
CONECT   13   14   47
CONECT   14   15   48   49
CONECT   15   16
CONECT   16   17   50   51
CONECT   17   18   18   34
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   21   33
CONECT   21   22
CONECT   22   23   23   32
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26   31
CONECT   26   27   27   30
CONECT   27   28
CONECT   28   29   29   56
CONECT   29   30   57
CONECT   31   32   32   58
CONECT   32   59
CONECT   33   34   34   60
CONECT   34   61
CONECT   35   36   36   62
CONECT   36   63
END
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SMILES for HMDB0247892 (Acebilustat)

OC(=O)C1=CC=C(CN2CC3CC2CN3CC2=CC=C(OC3=CC=C(C=C3)C3=NC=CO3)C=C2)C=C1
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INCHI for HMDB0247892 (Acebilustat)

InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC29H27N3O4
Average Molecular Weight481.552
Monoisotopic Molecular Weight481.200156361
IUPAC Name4-{[5-({4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl}methyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoic acid
Traditional Name4-{[5-({4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl}methyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(CN2CC3CC2CN3CC2=CC=C(OC3=CC=C(C=C3)C3=NC=CO3)C=C2)C=C1
InChI Identifier
InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)
InChI KeyGERJIEKMNDGSCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Phenyl-1,3-oxazole
  • Diaryl ether
  • Benzoic acid
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Phenylmethylamine
  • Phenol ether
  • Benzylamine
  • Benzoyl
  • Aralkylamine
  • N-alkylpiperazine
  • N-alkylpyrrolidine
  • Piperazine
  • 1,4-diazinane
  • Heteroaromatic compound
  • Pyrrolidine
  • Oxazole
  • Azole
  • Amino acid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64880092
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77504937
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]