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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:24 UTC

Update Date

2021-09-26 23:09:01 UTC

HMDB ID

HMDB0254776

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Verlukast

Description

Verlukast, also known as MK571 CPD, belongs to the class of organic compounds known as chloroquinolines. Chloroquinolines are compounds containing a quinoline moiety, which carries one or more chlorine atoms. Based on a literature review a significant number of articles have been published on Verlukast. This compound has been identified in human blood as reported by (PMID: 31557052 ). Verlukast is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Verlukast 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


  Mrv1652309112116132D          

 34 36  0  0  0  0            999 V2000
    0.9059   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -6.4086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -6.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -7.1230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -8.5520    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0254776
     RDKit          3D
Verlukast
 61 63  0  0  0  0  0  0  0  0999 V2000
   -8.1768   -3.0107   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   -3.0063   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -4.2259   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -1.7863   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.7378   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.7204   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.3147   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -0.1473   -1.4181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.5819   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.6427   -0.3314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.3266    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    3.2785    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    3.0911    3.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    2.2201    3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    3.8840    4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7045   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    2.3315   -3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.4640   -3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.9378   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    1.3110   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    0.7438   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.8024   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    0.1974   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    0.2067   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.3664   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   -0.9591    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -1.5441    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -2.1333    3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -2.1289    3.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -2.8714    5.0102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -1.5427    2.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.9524    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.3842    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.2054   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6576   -2.3786   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620   -4.0678   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5118   -2.6339    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -4.0831    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343   -4.9828    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -4.6291   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -2.3639   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.1026    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334    0.0199   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.3866   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    1.9597   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    2.5697    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.3101    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.0929    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    4.3060    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    4.8668    4.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    2.7479   -4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.9461   -4.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    2.0462   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.2515   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    1.2687   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    0.6783   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -0.3575   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8061   -1.5539    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -2.5761    3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.5296    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.7107   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  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  2  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 20 34  2  0
 34 16  1  0
 33 23  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 34 61  1  0
M  END


  Mrv1652309112116132D          

 34 36  0  0  0  0            999 V2000
    0.9059   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -6.4086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -6.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -7.1230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -8.5520    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254776

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(=O)CCSC(SCCC(O)=O)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)

> <INCHI_KEY>
AXUZQJFHDNNPFG-UHFFFAOYSA-N

> <FORMULA>
C26H27ClN2O3S2

> <MOLECULAR_WEIGHT>
515.08

> <EXACT_MASS>
514.1151628

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
56.77220702139571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[({3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.670353517915414

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.261806145890922

> <JCHEM_PKA_STRONGEST_BASIC>
3.111684093157926

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
142.51980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[({3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254776
     RDKit          3D
Verlukast
 61 63  0  0  0  0  0  0  0  0999 V2000
   -8.1768   -3.0107   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   -3.0063   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -4.2259   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -1.7863   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.7378   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.7204   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.3147   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -0.1473   -1.4181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.5819   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.6427   -0.3314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.3266    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    3.2785    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    3.0911    3.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    2.2201    3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    3.8840    4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7045   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    2.3315   -3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.4640   -3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.9378   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    1.3110   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    0.7438   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.8024   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    0.1974   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    0.2067   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.3664   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   -0.9591    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -1.5441    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -2.1333    3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -2.1289    3.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -2.8714    5.0102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -1.5427    2.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.9524    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.3842    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.2054   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6576   -2.3786   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620   -4.0678   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5118   -2.6339    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -4.0831    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343   -4.9828    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -4.6291   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -2.3639   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.1026    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334    0.0199   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.3866   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    1.9597   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    2.5697    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.3101    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.0929    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    4.3060    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    4.8668    4.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    2.7479   -4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.9461   -4.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    2.0462   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.2515   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    1.2687   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    0.6783   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -0.3575   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8061   -1.5539    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -2.5761    3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.5296    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.7107   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  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  2  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 20 34  2  0
 34 16  1  0
 33 23  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 34 61  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       1.691 -15.964   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.461 -14.630   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.691 -13.296   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.771 -15.964   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.771 -13.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311 -13.296   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       7.081 -11.963   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       8.621 -11.963   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391 -10.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621  -9.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391  -7.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.931  -7.962   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.701  -9.295   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.931 -10.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.241  -9.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.011 -10.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.551 -10.629   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.321 -11.963   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.861 -11.963   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.631 -10.629   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.171 -10.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.941 -11.963   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.171 -13.296   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.631 -13.296   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      20.941 -14.630   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      17.861  -9.295   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.321  -9.295   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       9.391 -13.296   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      10.931 -13.296   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.701 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.241 -14.630   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.011 -13.296   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.011 -15.964   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
CONECT   27   21   28                                                       
CONECT   28   27   18                                                       
CONECT   29    9   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0254776
HETATM    1  C1  UNL     1      -8.177  -3.011  -0.243  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.739  -3.006  -0.400  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.990  -4.226  -0.243  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.069  -1.786  -0.709  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.736  -0.738  -0.837  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.600  -1.720  -0.887  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.192  -0.315  -1.183  1.00  0.00           C  
HETATM    8  S1  UNL     1      -2.405  -0.147  -1.418  1.00  0.00           S  
HETATM    9  C6  UNL     1      -2.029   1.582  -1.759  1.00  0.00           C  
HETATM   10  S2  UNL     1      -2.370   2.643  -0.331  1.00  0.00           S  
HETATM   11  C7  UNL     1      -1.288   2.327   1.062  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.707   3.279   2.183  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.866   3.091   3.377  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.039   2.220   3.337  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.114   3.884   4.482  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.628   1.705  -2.236  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.324   2.331  -3.437  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.938   2.464  -3.916  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.994   1.938  -3.155  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.766   1.311  -1.968  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.800   0.744  -1.133  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.061   0.802  -1.490  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.060   0.197  -0.578  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.407   0.207  -0.871  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.318  -0.366  -0.001  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.892  -0.959   1.178  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.747  -1.544   2.081  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.289  -2.133   3.262  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.945  -2.129   3.528  1.00  0.00           C  
HETATM   30 CL1  UNL     1       5.388  -2.871   5.010  1.00  0.00          CL  
HETATM   31  C24 UNL     1       5.090  -1.543   2.622  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.539  -0.952   1.442  1.00  0.00           C  
HETATM   33  N2  UNL     1       4.688  -0.384   0.569  1.00  0.00           N  
HETATM   34  C26 UNL     1       0.442   1.205  -1.527  1.00  0.00           C  
HETATM   35  H1  UNL     1      -8.658  -2.379  -1.018  1.00  0.00           H  
HETATM   36  H2  UNL     1      -8.562  -4.068  -0.309  1.00  0.00           H  
HETATM   37  H3  UNL     1      -8.512  -2.634   0.734  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.117  -4.083   0.443  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.634  -4.983   0.253  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.672  -4.629  -1.206  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.277  -2.364  -1.736  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.144  -2.103   0.046  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.733   0.020  -2.098  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.467   0.387  -0.360  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.695   1.960  -2.572  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.224   2.570   0.837  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.328   1.310   1.454  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.771   3.093   2.389  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.604   4.306   1.809  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.846   4.867   4.526  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.142   2.748  -4.044  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.205   2.946  -4.846  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.004   2.046  -3.542  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.517   0.252  -0.174  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.348   1.269  -2.402  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.702   0.678  -1.799  1.00  0.00           H  
HETATM   57  H23 UNL     1       8.368  -0.357  -0.232  1.00  0.00           H  
HETATM   58  H24 UNL     1       8.806  -1.554   1.883  1.00  0.00           H  
HETATM   59  H25 UNL     1       8.010  -2.576   3.930  1.00  0.00           H  
HETATM   60  H26 UNL     1       4.032  -1.530   2.815  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.227   0.711  -0.590  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5    5    6
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9
CONECT    9   10   16   45
CONECT   10   11
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   14   15
CONECT   15   50
CONECT   16   17   17   34
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   53
CONECT   20   21   34   34
CONECT   21   22   22   54
CONECT   22   23   55
CONECT   23   24   24   33
CONECT   24   25   56
CONECT   25   26   26   57
CONECT   26   27   32
CONECT   27   28   28   58
CONECT   28   29   59
CONECT   29   30   31   31
CONECT   31   32   60
CONECT   32   33   33
CONECT   34   61
END

HMDB0254776
     RDKit          3D
Verlukast
 61 63  0  0  0  0  0  0  0  0999 V2000
   -8.1768   -3.0107   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   -3.0063   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -4.2259   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -1.7863   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.7378   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.7204   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.3147   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -0.1473   -1.4181 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.5819   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.6427   -0.3314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.3266    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    3.2785    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    3.0911    3.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    2.2201    3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    3.8840    4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7045   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    2.3315   -3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.4640   -3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.9378   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    1.3110   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    0.7438   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.8024   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    0.1974   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    0.2067   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.3664   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   -0.9591    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -1.5441    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -2.1333    3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -2.1289    3.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -2.8714    5.0102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -1.5427    2.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.9524    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.3842    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.2054   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6576   -2.3786   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620   -4.0678   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5118   -2.6339    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -4.0831    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343   -4.9828    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -4.6291   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -2.3639   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.1026    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334    0.0199   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    0.3866   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    1.9597   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    2.5697    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.3101    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.0929    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    4.3060    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    4.8668    4.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    2.7479   -4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.9461   -4.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    2.0462   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.2515   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    1.2687   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    0.6783   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -0.3575   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8061   -1.5539    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -2.5761    3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.5296    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.7107   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  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  2  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 20 34  2  0
 34 16  1  0
 33 23  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 34 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)((3-dimethylamino-3-oxopropyl)thio)methyl)thiopropanoic acid	MeSH
MK571 CPD	MeSH
Verlukast, (R-(e))-isomer	MeSH

Chemical Formula

C₂₆H₂₇ClN₂O₃S₂

Average Molecular Weight

515.08

Monoisotopic Molecular Weight

514.1151628

IUPAC Name

3-[({3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoic acid

Traditional Name

3-[({3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C(=O)CCSC(SCCC(O)=O)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

InChI Identifier

InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)

InChI Key

AXUZQJFHDNNPFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chloroquinolines. Chloroquinolines are compounds containing a quinoline moiety, which carries one or more chlorine atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Haloquinolines

Direct Parent

Chloroquinolines

Alternative Parents

Substituents

Chloroquinoline
Styrene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Thioacetal
Carboxamide group
Dialkylthioether
Azacycle
Sulfenyl compound
Thioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.35	ALOGPS
logP	5.67	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	3.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.5 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142.52 m³·mol⁻¹	ChemAxon
Polarizability	56.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.002	30932474
DeepCCS	[M-H]-	211.644	30932474
DeepCCS	[M-2H]-	244.53	30932474
DeepCCS	[M+Na]+	220.314	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verlukast	CN(C)C(=O)CCSC(SCCC(O)=O)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	5794.7	Standard polar	33892256
Verlukast	CN(C)C(=O)CCSC(SCCC(O)=O)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	4170.2	Standard non polar	33892256
Verlukast	CN(C)C(=O)CCSC(SCCC(O)=O)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	4795.1	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 - Verlukast GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verlukast GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Verlukast 10V, Positive-QTOF	splash10-0apr-0009310000-dcd4d8ebf662293fddf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verlukast 20V, Positive-QTOF	splash10-00e9-6019000000-6aa8b7894e625cd97ed8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verlukast 40V, Positive-QTOF	splash10-0a4r-9010000000-39a68019e5e82c19a0a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verlukast 10V, Negative-QTOF	splash10-01qa-7901680000-e919217eeecb2273925b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verlukast 20V, Negative-QTOF	splash10-0a59-9207000000-f6baaa84b63a14c5c556	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verlukast 40V, Negative-QTOF	splash10-0536-6109000000-402aab79739a2d981cca	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

54723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60719

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 Verlukast (HMDB0254776)

MOL for HMDB0254776 (Verlukast)

3D MOL for HMDB0254776 (Verlukast)

3D SDF for HMDB0254776 (Verlukast)

3D-SDF for HMDB0254776 (Verlukast)

PDB for HMDB0254776 (Verlukast)

3D PDB for HMDB0254776 (Verlukast)

SMILES for HMDB0254776 (Verlukast)

INCHI for HMDB0254776 (Verlukast)

Structure for HMDB0254776 (Verlukast)

3D Structure for HMDB0254776 (Verlukast)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra