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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:24:17 UTC

Update Date

2021-09-26 22:57:04 UTC

HMDB ID

HMDB0247396

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

Description

1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. Based on a literature review very few articles have been published on 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 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

HMDB0247396
     RDKit          3D
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
 37 40  0  0  0  0  0  0  0  0999 V2000
   -7.4797   -0.4134   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -0.3328   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -0.2836   -1.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.2151   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.1460   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.0842   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0901   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.0419   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.7729    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    1.3519    1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8240    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.8740    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.4068    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    1.3525    2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    0.7606    2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    0.2286    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.3853   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.9228   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5211   -0.1601    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.2240   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.2949    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6743    0.0432    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4595   -0.1395   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.0293   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.5702   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.9002    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.8853    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    1.7962    3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.3923    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -1.4030   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -1.3203   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.1895    1.2230 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  2  0
  7  8  1  0
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  9 10  2  0
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 11 31  1  0
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 17 34  1  0
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 22 37  1  0
M  END

  Mrv1652309112102242D          

 24 27  0  0  0  0            999 V2000
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   -4.1274   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -5.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 22 23  1  0  0  0  0
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 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247396

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(O1)C=C(NC(=O)NC1=C3N=CC=CC3=NC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)

> <INCHI_KEY>
AKMNUCBQGHFICM-UHFFFAOYSA-N

> <FORMULA>
C17H13N5O2

> <MOLECULAR_WEIGHT>
319.324

> <EXACT_MASS>
319.106924679

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.392937128484334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methyl-1,3-benzoxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
1.9141720363333332

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.67896100317559

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.37688867115433

> <JCHEM_PKA_STRONGEST_BASIC>
2.3698261637675153

> <JCHEM_POLAR_SURFACE_AREA>
92.94

> <JCHEM_REFRACTIVITY>
88.551

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-methyl-1,3-benzoxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247396
     RDKit          3D
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
 37 40  0  0  0  0  0  0  0  0999 V2000
   -7.4797   -0.4134   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -0.3328   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -0.2836   -1.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.2151   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.1460   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.0842   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0901   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.0419   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.7729    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    1.3519    1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8240    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.8740    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.4068    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    1.3525    2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    0.7606    2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    0.2286    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.3853   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.9228   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.8788   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -0.2836   -0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.2557    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -0.1601    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.2240   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.2949    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1031    0.0414   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    0.0432    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -1.5066    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -0.1395   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.0293   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.5702   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.9002    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.8853    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    1.7962    3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.3923    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -1.4030   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -1.3203   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.1895    1.2230 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 12 13  2  0
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 17 18  1  0
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 19 20  1  0
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 22 23  2  0
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 24  2  1  0
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 21 12  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 22 37  1  0
M  END

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      -9.245  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.705  -8.470   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.799  -9.716   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.799  -7.224   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0247396
HETATM    1  C1  UNL     1      -7.480  -0.413  -0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.033  -0.333  -0.393  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.533  -0.284  -1.627  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.203  -0.215  -1.565  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.202  -0.146  -2.518  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.876  -0.084  -2.125  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.514  -0.090  -0.770  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.155  -0.042  -0.418  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.231   0.773   0.732  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.738   1.352   1.267  1.00  0.00           O  
HETATM   11  N3  UNL     1       1.551   0.824   1.093  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.841   0.874   1.447  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.393   1.407   2.615  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.737   1.352   2.898  1.00  0.00           C  
HETATM   15  N4  UNL     1       5.524   0.761   2.005  1.00  0.00           N  
HETATM   16  C11 UNL     1       5.080   0.229   0.871  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.964  -0.385  -0.036  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.455  -0.923  -1.197  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.115  -0.879  -1.498  1.00  0.00           C  
HETATM   20  N5  UNL     1       3.284  -0.284  -0.613  1.00  0.00           N  
HETATM   21  C15 UNL     1       3.767   0.256   0.545  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.521  -0.160   0.149  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.863  -0.224  -0.211  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.998  -0.295   0.424  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.103   0.041  -0.865  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.674   0.043   0.939  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.746  -1.507   0.076  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.460  -0.140  -3.589  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.080  -0.029  -2.851  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.589  -0.570  -0.946  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.226   1.900   1.873  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.753   1.885   3.373  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.109   1.796   3.840  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.997  -0.392   0.249  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.130  -1.403  -1.908  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.753  -1.320  -2.437  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.320  -0.189   1.223  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   24
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   22
CONECT    8    9   30
CONECT    9   10   10   11
CONECT   11   12   31
CONECT   12   13   13   21
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20   36
CONECT   20   21   21
CONECT   22   23   23   37
CONECT   23   24
END

HMDB0247396
     RDKit          3D
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
 37 40  0  0  0  0  0  0  0  0999 V2000
   -7.4797   -0.4134   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -0.3328   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -0.2836   -1.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.2151   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.1460   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.0842   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0901   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.0419   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.7729    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    1.3519    1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8240    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.8740    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.4068    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    1.3525    2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    0.7606    2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    0.2286    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.3853   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.9228   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.8788   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -0.2836   -0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.2557    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -0.1601    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.2240   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.2949    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1031    0.0414   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    0.0432    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456   -1.5066    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -0.1395   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.0293   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.5702   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.9002    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.8853    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    1.7962    3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -0.3923    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303   -1.4030   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -1.3203   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.1895    1.2230 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24  2  1  0
 23  4  1  0
 21 12  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-Methylbenzoxazol-6-yl)-3-(1,5)naphthyridin-4-yl urea	HMDB
1-(2-Methylbenzoxazol-6-yl)-3-(1,5)naphthyridin-4-yl urea hydrochloride	HMDB

Chemical Formula

C₁₇H₁₃N₅O₂

Average Molecular Weight

319.324

Monoisotopic Molecular Weight

319.106924679

IUPAC Name

3-(2-methyl-1,3-benzoxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea

Traditional Name

3-(2-methyl-1,3-benzoxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea

CAS Registry Number

Not Available

SMILES

CC1=NC2=C(O1)C=C(NC(=O)NC1=C3N=CC=CC3=NC=C1)C=C2

InChI Identifier

InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)

InChI Key

AKMNUCBQGHFICM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridines

Alternative Parents

Substituents

Naphthyridine
Benzoxazole
Pyridine
Benzenoid
Azole
Oxazole
Heteroaromatic compound
Carbonic acid derivative
Urea
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
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 (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	1.91	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.38	ChemAxon
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.94 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.55 m³·mol⁻¹	ChemAxon
Polarizability	31.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.591	30932474
DeepCCS	[M-H]-	175.233	30932474
DeepCCS	[M-2H]-	209.193	30932474
DeepCCS	[M+Na]+	184.42	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea	CC1=NC2=C(O1)C=C(NC(=O)NC1=C3N=CC=CC3=NC=C1)C=C2	3795.7	Standard polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea	CC1=NC2=C(O1)C=C(NC(=O)NC1=C3N=CC=CC3=NC=C1)C=C2	2928.2	Standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea	CC1=NC2=C(O1)C=C(NC(=O)NC1=C3N=CC=CC3=NC=C1)C=C2	3490.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TMS,isomer #1	CC1=NC2=CC=C(N(C(=O)NC3=CC=NC4=CC=CN=C34)[Si](C)(C)C)C=C2O1	3246.3	Semi standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TMS,isomer #1	CC1=NC2=CC=C(N(C(=O)NC3=CC=NC4=CC=CN=C34)[Si](C)(C)C)C=C2O1	3029.7	Standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TMS,isomer #1	CC1=NC2=CC=C(N(C(=O)NC3=CC=NC4=CC=CN=C34)[Si](C)(C)C)C=C2O1	4844.1	Standard polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TMS,isomer #2	CC1=NC2=CC=C(NC(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C)C=C2O1	3241.7	Semi standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TMS,isomer #2	CC1=NC2=CC=C(NC(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C)C=C2O1	3042.9	Standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TMS,isomer #2	CC1=NC2=CC=C(NC(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C)C=C2O1	4728.5	Standard polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,2TMS,isomer #1	CC1=NC2=CC=C(N(C(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C)[Si](C)(C)C)C=C2O1	3152.6	Semi standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,2TMS,isomer #1	CC1=NC2=CC=C(N(C(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C)[Si](C)(C)C)C=C2O1	3053.0	Standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,2TMS,isomer #1	CC1=NC2=CC=C(N(C(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C)[Si](C)(C)C)C=C2O1	4154.6	Standard polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TBDMS,isomer #1	CC1=NC2=CC=C(N(C(=O)NC3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)C=C2O1	3505.5	Semi standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TBDMS,isomer #1	CC1=NC2=CC=C(N(C(=O)NC3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)C=C2O1	3202.0	Standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TBDMS,isomer #1	CC1=NC2=CC=C(N(C(=O)NC3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)C=C2O1	4788.3	Standard polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TBDMS,isomer #2	CC1=NC2=CC=C(NC(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)C=C2O1	3460.0	Semi standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TBDMS,isomer #2	CC1=NC2=CC=C(NC(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)C=C2O1	3223.2	Standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,1TBDMS,isomer #2	CC1=NC2=CC=C(NC(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)C=C2O1	4659.7	Standard polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,2TBDMS,isomer #1	CC1=NC2=CC=C(N(C(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O1	3611.3	Semi standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,2TBDMS,isomer #1	CC1=NC2=CC=C(N(C(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O1	3421.6	Standard non polar	33892256
1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea,2TBDMS,isomer #1	CC1=NC2=CC=C(N(C(=O)N(C3=CC=NC4=CC=CN=C34)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O1	4182.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1911000000-180baf37f36186d693be	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 10V, Positive-QTOF	splash10-00di-0109000000-a8a41a85c7488c0945d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 20V, Positive-QTOF	splash10-0002-0900000000-59485d846bb776133cc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 40V, Positive-QTOF	splash10-00xr-0901000000-265e62074c1cb7546163	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 10V, Negative-QTOF	splash10-014l-0709000000-4e6362834ca73774a888	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 20V, Negative-QTOF	splash10-014l-0917000000-ef0f472b0fc8c85e92c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 40V, Negative-QTOF	splash10-0006-2900000000-6baba6254f76c797d962	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5037182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6604926

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 1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea (HMDB0247396)

MOL for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

3D MOL for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

3D SDF for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

3D-SDF for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

PDB for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

3D PDB for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

SMILES for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

INCHI for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

Structure for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

3D Structure for HMDB0247396 (1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra