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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:38:07 UTC

Update Date

2021-09-26 23:08:19 UTC

HMDB ID

HMDB0254371

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone

Description

3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone, also known as mdivi-1 compound or mitochondrial division inhibitor-1, belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review a small amount of articles have been published on 3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-4(3h)-quinazolinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone 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

HMDB0254371
     RDKit          3D
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone
 32 34  0  0  0  0  0  0  0  0999 V2000
    4.1990    1.4463   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    0.7060    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    0.0195    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    0.0678    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.6032    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.5681    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -1.5909   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -2.8920   -0.5531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.5978   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -0.5233   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -0.4587   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    0.6244   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.7069   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    1.6509    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.5576    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5122    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    1.4922    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.2992    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -2.1684    2.8901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.3621    2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.6811    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.7454    2.4992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    2.4577   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    1.6658   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    0.9293   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.6149   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.4121   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.3169   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    0.6678   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    2.5432    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    2.4864    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -1.9297    3.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  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
  5 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 16  6  1  0
 15 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
M  END

  Mrv1652309112115382D          

 22 24  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254371

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(Cl)C=C(Cl)C(=C1)N1C(=S)NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N2O2S/c1-21-13-7-12(9(16)6-10(13)17)19-14(20)8-4-2-3-5-11(8)18-15(19)22/h2-7H,1H3,(H,18,22)

> <INCHI_KEY>
NZJKEVWTYMOYOR-UHFFFAOYSA-N

> <FORMULA>
C15H10Cl2N2O2S

> <MOLECULAR_WEIGHT>
353.22

> <EXACT_MASS>
351.9840041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8471650379537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.568869763333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.624305655769694

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1414789031220387

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
92.51410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254371
     RDKit          3D
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone
 32 34  0  0  0  0  0  0  0  0999 V2000
    4.1990    1.4463   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    0.7060    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    0.0195    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    0.0678    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.6032    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.5681    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -1.5909   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -2.8920   -0.5531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.5978   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -0.5233   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -0.4587   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    0.6244   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.7069   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    1.6509    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.5576    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5122    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    1.4922    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.2992    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -2.1684    2.8901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.3621    2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.6811    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.7454    2.4992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    2.4577   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    1.6658   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    0.9293   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.6149   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.4121   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.3169   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    0.6678   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    2.5432    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    2.4864    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -1.9297    3.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  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
  5 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 16  6  1  0
 15 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  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      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM   21 Cl   UNK     0       1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0      -4.001   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19                                                            
CONECT   21    6                                                            
CONECT   22    4                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0254371
HETATM    1  C1  UNL     1       4.199   1.446  -1.114  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.423   0.706   0.049  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.441   0.020   0.738  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.157   0.068   0.246  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.115  -0.603   0.892  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.220  -0.568   0.403  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.749  -1.591  -0.289  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.205  -2.892  -0.553  1.00  0.00           S  
HETATM    9  N2  UNL     1      -1.995  -1.598  -0.765  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.773  -0.523  -0.543  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.070  -0.459  -1.004  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.899   0.624  -0.798  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.383   1.707  -0.081  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.088   1.651   0.383  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.286   0.558   0.161  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.988   0.512   0.631  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.520   1.492   1.280  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.460  -1.299   2.030  1.00  0.00           C  
HETATM   19 CL1  UNL     1       0.180  -2.168   2.890  1.00  0.00          CL  
HETATM   20  C14 UNL     1       2.739  -1.362   2.542  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.760  -0.681   1.874  1.00  0.00           C  
HETATM   22 CL2  UNL     1       5.377  -0.745   2.499  1.00  0.00          CL  
HETATM   23  H1  UNL     1       3.813   2.458  -0.800  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.201   1.666  -1.582  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.534   0.929  -1.806  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.883   0.615  -0.649  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.371  -2.412  -1.299  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.447  -1.317  -1.560  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.919   0.668  -1.163  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.028   2.543   0.076  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.663   2.486   0.946  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.914  -1.930   3.435  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   18   18
CONECT    6    7   16
CONECT    7    8    8    9
CONECT    9   10   27
CONECT   10   11   11   15
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16
CONECT   16   17   17
CONECT   18   19   20
CONECT   20   21   21   32
CONECT   21   22
END

HMDB0254371
     RDKit          3D
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone
 32 34  0  0  0  0  0  0  0  0999 V2000
    4.1990    1.4463   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    0.7060    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    0.0195    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    0.0678    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.6032    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.5681    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -1.5909   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -2.8920   -0.5531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.5978   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -0.5233   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -0.4587   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    0.6244   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.7069   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    1.6509    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.5576    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5122    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    1.4922    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.2992    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -2.1684    2.8901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.3621    2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.6811    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.7454    2.4992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    2.4577   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    1.6658   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    0.9293   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.6149   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.4121   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.3169   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    0.6678   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    2.5432    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    2.4864    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -1.9297    3.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  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
  5 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 16  6  1  0
 15 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulphanyl-4(3H)-quinazolinone	Generator
Mdivi-1 compound	HMDB
Mitochondrial division inhibitor-1	MeSH

Chemical Formula

C₁₅H₁₀Cl₂N₂O₂S

Average Molecular Weight

353.22

Monoisotopic Molecular Weight

351.9840041

IUPAC Name

3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

Traditional Name

3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C=C(Cl)C(=C1)N1C(=S)NC2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C15H10Cl2N2O2S/c1-21-13-7-12(9(16)6-10(13)17)19-14(20)8-4-2-3-5-11(8)18-15(19)22/h2-7H,1H3,(H,18,22)

InChI Key

NZJKEVWTYMOYOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Methoxyaniline
Phenoxy compound
Anisole
1,3-dichlorobenzene
Phenol ether
Methoxybenzene
Alkyl aryl ether
2-thiopyrimidine
Thiopyrimidine
Chlorobenzene
Halobenzene
Pyrimidinethione
Pyrimidone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Thiourea
Ether
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen 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 (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	3.88	ALOGPS
logP	4.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.51 m³·mol⁻¹	ChemAxon
Polarizability	33.85 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+H]+	171.348	30932474
DeepCCS	[M-H]-	168.99	30932474
DeepCCS	[M-2H]-	202.151	30932474
DeepCCS	[M+Na]+	177.441	30932474
AllCCS	[M+H]+	170.5	32859911
AllCCS	[M+H-H2O]+	167.4	32859911
AllCCS	[M+NH4]+	173.4	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone	COC1=C(Cl)C=C(Cl)C(=C1)N1C(=S)NC2=CC=CC=C2C1=O	4145.8	Standard polar	33892256
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone	COC1=C(Cl)C=C(Cl)C(=C1)N1C(=S)NC2=CC=CC=C2C1=O	2826.8	Standard non polar	33892256
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone	COC1=C(Cl)C=C(Cl)C(=C1)N1C(=S)NC2=CC=CC=C2C1=O	3111.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone,1TMS,isomer #1	COC1=CC(N2C(=O)C3=CC=CC=C3N([Si](C)(C)C)C2=S)=C(Cl)C=C1Cl	3054.5	Semi standard non polar	33892256
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone,1TMS,isomer #1	COC1=CC(N2C(=O)C3=CC=CC=C3N([Si](C)(C)C)C2=S)=C(Cl)C=C1Cl	2838.7	Standard non polar	33892256
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone,1TMS,isomer #1	COC1=CC(N2C(=O)C3=CC=CC=C3N([Si](C)(C)C)C2=S)=C(Cl)C=C1Cl	3694.5	Standard polar	33892256
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone,1TBDMS,isomer #1	COC1=CC(N2C(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=S)=C(Cl)C=C1Cl	3177.6	Semi standard non polar	33892256
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone,1TBDMS,isomer #1	COC1=CC(N2C(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=S)=C(Cl)C=C1Cl	3030.7	Standard non polar	33892256
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone,1TBDMS,isomer #1	COC1=CC(N2C(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=S)=C(Cl)C=C1Cl	3688.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0309-0902000000-6f3925978fbd46adaf7a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

3052036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3825829

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 3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone (HMDB0254371)

MOL for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

3D MOL for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

3D SDF for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

3D-SDF for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

PDB for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

3D PDB for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

SMILES for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

INCHI for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

Structure for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

3D Structure for HMDB0254371 (3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra