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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7)transporters (1) Show 8 proteins XML

enzymes (7)transporters (1) Show 8 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015481

Secondary Accession Numbers

HMDB15481

Metabolite Identification

Common Name

Pranlukast

Description

Pranlukast is only found in individuals that have used or taken this drug. It is a cysteinyl leukotriene receptor-1 antagonist. It antagonizes or reduces bronchospasm caused, principally in asthmatics, by an allergic reaction to accidentally or inadvertently encountered allergens.Pranlukast selectively antagonizes leukotriene D₄ (LTD₄) at the cysteinyl leukotriene receptor, CysLT₁, in the human airway. Pranlukast inhibits the actions of LTD₄ at the CysLT₁ receptor, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1411
  Mrv0541 02231215282D          

 36 40  0  0  0  0            999 V2000
   10.8647   -1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971   -0.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7225   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5807   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4386   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4418   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1515   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8708   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 29  2  0  0  0  0
  4 33  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  2  0  0  0  0
  7  9  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 22 33  1  0  0  0  0
 23 32  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0015481
     RDKit          3D
Pranlukast
 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.7977   -2.9567   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.8365   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.9345    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -1.1380   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -2.2238   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.3734   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276   -1.3746   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554   -1.4566   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4133   -2.4824   -2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8854   -0.4208   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4465    0.6879   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3323    1.7908   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420    1.8982   -0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0948    3.0628    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0825    3.6829    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106    2.9106    0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    0.7101   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -0.2582   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.1532   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.5772    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.5736    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -2.3341    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.0779    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.8420    1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.4750    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.5817    2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.2151    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    1.1381    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.8840   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071    1.4797   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    1.2246   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    0.3333   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -0.2860   -2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    0.0061   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.0659    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.3319    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -0.0315    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -3.0320   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640   -3.2392   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233   -0.4596   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387    4.6285    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.7230    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -3.5621    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -3.1326    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.2467    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.6597    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.6615    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.0066    3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    0.3127    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -0.8565    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    1.0679    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    2.1810    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    2.1672   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189    1.6785   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    0.1299   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.9825   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -0.4892   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.9173    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.5160    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  2  0
 19  4  1  0
 36 20  1  0
 18  7  1  0
 34 29  1  0
 16 12  2  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 15 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  END

1411
  Mrv0541 02231215282D          

 36 40  0  0  0  0            999 V2000
   10.8647   -1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971   -0.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7225   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5807   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4386   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4418   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1515   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8708   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 29  2  0  0  0  0
  4 33  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  2  0  0  0  0
  7  9  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 22 33  1  0  0  0  0
 23 32  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015481

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)

> <INCHI_KEY>
UAJUXJSXCLUTNU-UHFFFAOYSA-N

> <FORMULA>
C27H23N5O4

> <MOLECULAR_WEIGHT>
481.5026

> <EXACT_MASS>
481.175004249

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69647025883424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.671582699000001

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.007698841774156

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9631341672061655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2084621265235884

> <JCHEM_POLAR_SURFACE_AREA>
119.08999999999999

> <JCHEM_REFRACTIVITY>
139.14950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pranlukast

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015481
     RDKit          3D
Pranlukast
 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.7977   -2.9567   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.8365   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.9345    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -1.1380   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -2.2238   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.3734   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276   -1.3746   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554   -1.4566   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4133   -2.4824   -2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8854   -0.4208   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4465    0.6879   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3323    1.7908   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420    1.8982   -0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0948    3.0628    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0825    3.6829    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106    2.9106    0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    0.7101   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -0.2582   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.1532   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.5772    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.5736    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -2.3341    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.0779    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.8420    1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.4750    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.5817    2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.2151    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    1.1381    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.8840   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071    1.4797   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    1.2246   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    0.3333   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -0.2860   -2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    0.0061   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.0659    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.3319    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -0.0315    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -3.0320   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640   -3.2392   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233   -0.4596   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387    4.6285    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.7230    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -3.5621    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -3.1326    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.2467    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.6597    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.6615    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.0066    3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    0.3127    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -0.8565    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    1.0679    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    2.1810    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    2.1672   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189    1.6785   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    0.1299   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.9825   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -0.4892   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.9173    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.5160    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  2  0
 19  4  1  0
 36 20  1  0
 18  7  1  0
 34 29  1  0
 16 12  2  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 15 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1411                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      20.281  -3.321   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.185  -0.948   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.185   3.672   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.964   1.320   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      13.621  -0.985   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       5.356  -2.479   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.110  -0.322   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.850  -2.800   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       3.080  -1.466   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      24.285  -2.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.948  -3.331   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.615  -3.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.617  -2.556   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.952  -2.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.958  -1.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.283  -3.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.950  -2.546   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.519   1.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.519  -0.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.291  -0.210   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.895  -1.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.289  -0.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.295  -0.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.620  -2.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.895   2.185   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.291   1.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.956  -1.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.613  -3.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.185   2.132   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.625  -0.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.283  -2.535   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.625  -1.047   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.958  -0.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.851  -0.178   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.851   1.362   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.517  -0.948   0.000  0.00  0.00           C+0
CONECT    1   13   17                                                       
CONECT    2   19   34                                                       
CONECT    3   29                                                            
CONECT    4   33                                                            
CONECT    5   20   33                                                       
CONECT    6    8   36                                                       
CONECT    7    9   36                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   14                                                       
CONECT   13    1   11                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14   23                                                       
CONECT   16   14   24                                                       
CONECT   17    1   27   28                                                  
CONECT   18   19   25   29                                                  
CONECT   19    2   18   21                                                  
CONECT   20    5   21   26                                                  
CONECT   21   19   20                                                       
CONECT   22   30   31   33                                                  
CONECT   23   15   32                                                       
CONECT   24   16   32                                                       
CONECT   25   18   26                                                       
CONECT   26   20   25                                                       
CONECT   27   17   30                                                       
CONECT   28   17   31                                                       
CONECT   29    3   18   35                                                  
CONECT   30   22   27                                                       
CONECT   31   22   28                                                       
CONECT   32   23   24                                                       
CONECT   33    4    5   22                                                  
CONECT   34    2   35   36                                                  
CONECT   35   29   34                                                       
CONECT   36    6    7   34                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0015481
HETATM    1  O1  UNL     1      -1.798  -2.957  -0.635  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.673  -1.837  -0.043  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.717  -0.935   0.137  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.037  -1.138  -0.309  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.506  -2.224  -0.997  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.830  -2.373  -1.414  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.728  -1.375  -1.122  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.055  -1.457  -1.505  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.413  -2.482  -2.133  1.00  0.00           O  
HETATM   10  C7  UNL     1      -8.885  -0.421  -1.176  1.00  0.00           C  
HETATM   11  C8  UNL     1      -8.446   0.688  -0.484  1.00  0.00           C  
HETATM   12  C9  UNL     1      -9.332   1.791  -0.134  1.00  0.00           C  
HETATM   13  N2  UNL     1     -10.642   1.898  -0.413  1.00  0.00           N  
HETATM   14  N3  UNL     1     -11.095   3.063   0.080  1.00  0.00           N  
HETATM   15  N4  UNL     1     -10.082   3.683   0.664  1.00  0.00           N  
HETATM   16  N5  UNL     1      -9.011   2.911   0.535  1.00  0.00           N  
HETATM   17  O3  UNL     1      -7.189   0.710  -0.150  1.00  0.00           O  
HETATM   18  C10 UNL     1      -6.321  -0.258  -0.434  1.00  0.00           C  
HETATM   19  C11 UNL     1      -5.009  -0.153  -0.043  1.00  0.00           C  
HETATM   20  C12 UNL     1      -0.301  -1.577   0.442  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.659  -2.574   0.489  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.938  -2.334   0.935  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.310  -1.078   1.355  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.620  -0.842   1.810  1.00  0.00           O  
HETATM   25  C16 UNL     1       3.941   0.475   2.229  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.370   0.582   2.689  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.353   0.215   1.605  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.167   1.138   0.450  1.00  0.00           C  
HETATM   29  C20 UNL     1       7.073   0.884  -0.671  1.00  0.00           C  
HETATM   30  C21 UNL     1       8.307   1.480  -0.793  1.00  0.00           C  
HETATM   31  C22 UNL     1       9.146   1.225  -1.859  1.00  0.00           C  
HETATM   32  C23 UNL     1       8.706   0.333  -2.824  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.479  -0.286  -2.742  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.680   0.006  -1.655  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.381  -0.066   1.322  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.088  -0.332   0.865  1.00  0.00           C  
HETATM   37  H1  UNL     1      -2.480  -0.031   0.656  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.852  -3.032  -1.253  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.164  -3.239  -1.953  1.00  0.00           H  
HETATM   40  H4  UNL     1      -9.923  -0.460  -1.462  1.00  0.00           H  
HETATM   41  H5  UNL     1     -10.139   4.628   1.145  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.692   0.723   0.497  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.363  -3.562   0.157  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.693  -3.133   0.968  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.695   1.247   1.476  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.256   0.660   3.110  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.560   1.661   2.926  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.532   0.007   3.617  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.369   0.313   2.055  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.196  -0.857   1.326  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.138   1.068   0.069  1.00  0.00           H  
HETATM   52  H16 UNL     1       6.284   2.181   0.835  1.00  0.00           H  
HETATM   53  H17 UNL     1       8.621   2.167  -0.027  1.00  0.00           H  
HETATM   54  H18 UNL     1      10.119   1.678  -1.978  1.00  0.00           H  
HETATM   55  H19 UNL     1       9.369   0.130  -3.669  1.00  0.00           H  
HETATM   56  H20 UNL     1       7.125  -0.982  -3.489  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.699  -0.489  -1.590  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.679   0.917   1.653  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.595   0.516   0.862  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   37
CONECT    4    5    5   19
CONECT    5    6   38
CONECT    6    7    7   39
CONECT    7    8   18
CONECT    8    9    9   10
CONECT   10   11   11   40
CONECT   11   12   17
CONECT   12   13   16   16
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   41
CONECT   17   18
CONECT   18   19   19
CONECT   19   42
CONECT   20   21   21   36
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   35
CONECT   24   25
CONECT   25   26   45   46
CONECT   26   27   47   48
CONECT   27   28   49   50
CONECT   28   29   51   52
CONECT   29   30   30   34
CONECT   30   31   53
CONECT   31   32   32   54
CONECT   32   33   55
CONECT   33   34   34   56
CONECT   34   57
CONECT   35   36   36   58
CONECT   36   59
END

HMDB0015481
     RDKit          3D
Pranlukast
 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.7977   -2.9567   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.8365   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.9345    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -1.1380   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -2.2238   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.3734   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276   -1.3746   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554   -1.4566   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4133   -2.4824   -2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8854   -0.4208   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4465    0.6879   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3323    1.7908   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420    1.8982   -0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0948    3.0628    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0825    3.6829    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106    2.9106    0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    0.7101   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -0.2582   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.1532   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.5772    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.5736    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -2.3341    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.0779    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.8420    1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.4750    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.5817    2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.2151    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    1.1381    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.8840   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071    1.4797   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    1.2246   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    0.3333   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -0.2860   -2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    0.0061   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.0659    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.3319    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -0.0315    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -3.0320   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640   -3.2392   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233   -0.4596   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1387    4.6285    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.7230    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -3.5621    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -3.1326    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.2467    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.6597    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.6615    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.0066    3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    0.3127    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -0.8565    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    1.0679    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    2.1810    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    2.1672   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189    1.6785   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    0.1299   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.9825   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -0.4892   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.9173    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.5160    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  2  0
 19  4  1  0
 36 20  1  0
 18  7  1  0
 34 29  1  0
 16 12  2  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 15 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ONO-RS 411	HMDB
ONO-RS-411	MeSH
8-(4 (4-Phenylbutoxy)benzoyl)amino-2-(tetrazol-5'-yl)-4-oxo-4H-1-benzopyran	MeSH
Pranlukast	MeSH

Chemical Formula

C₂₇H₂₃N₅O₄

Average Molecular Weight

481.5026

Monoisotopic Molecular Weight

481.175004249

IUPAC Name

N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide

Traditional Name

pranlukast

CAS Registry Number

103177-37-3

SMILES

O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)

InChI Key

UAJUXJSXCLUTNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Azole
Heteroaromatic compound
Tetrazole
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Ether
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015481)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.003 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.84	ALOGPS
logP	4.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5.96	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.15 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	212.251	31661259
DarkChem	[M-H]-	213.005	31661259
DeepCCS	[M+H]+	201.116	30932474
DeepCCS	[M-H]-	198.72	30932474
DeepCCS	[M-2H]-	231.602	30932474
DeepCCS	[M+Na]+	207.028	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	217.0	32859911
AllCCS	[M+Na]+	217.5	32859911
AllCCS	[M-H]-	206.4	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pranlukast	O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1	5667.1	Standard polar	33892256
Pranlukast	O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1	4443.6	Standard non polar	33892256
Pranlukast	O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1	5346.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pranlukast,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=N[NH]N=N3)OC2=C1	4673.6	Semi standard non polar	33892256
Pranlukast,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=N[NH]N=N3)OC2=C1	4364.0	Standard non polar	33892256
Pranlukast,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=N[NH]N=N3)OC2=C1	5970.9	Standard polar	33892256
Pranlukast,1TMS,isomer #2	C[Si](C)(C)N1N=NC(C2=CC(=O)C3=CC=C(NC(=O)C4=CC=C(OCCCCC5=CC=CC=C5)C=C4)C=C3O2)=N1	5035.1	Semi standard non polar	33892256
Pranlukast,1TMS,isomer #2	C[Si](C)(C)N1N=NC(C2=CC(=O)C3=CC=C(NC(=O)C4=CC=C(OCCCCC5=CC=CC=C5)C=C4)C=C3O2)=N1	4462.5	Standard non polar	33892256
Pranlukast,1TMS,isomer #2	C[Si](C)(C)N1N=NC(C2=CC(=O)C3=CC=C(NC(=O)C4=CC=C(OCCCCC5=CC=CC=C5)C=C4)C=C3O2)=N1	5995.0	Standard polar	33892256
Pranlukast,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=NN([Si](C)(C)C)N=N3)OC2=C1	4826.8	Semi standard non polar	33892256
Pranlukast,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=NN([Si](C)(C)C)N=N3)OC2=C1	4252.8	Standard non polar	33892256
Pranlukast,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=NN([Si](C)(C)C)N=N3)OC2=C1	5554.8	Standard polar	33892256
Pranlukast,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=N[NH]N=N3)OC2=C1	4893.2	Semi standard non polar	33892256
Pranlukast,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=N[NH]N=N3)OC2=C1	4427.6	Standard non polar	33892256
Pranlukast,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=N[NH]N=N3)OC2=C1	5909.1	Standard polar	33892256
Pranlukast,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=NC(C2=CC(=O)C3=CC=C(NC(=O)C4=CC=C(OCCCCC5=CC=CC=C5)C=C4)C=C3O2)=N1	5201.6	Semi standard non polar	33892256
Pranlukast,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=NC(C2=CC(=O)C3=CC=C(NC(=O)C4=CC=C(OCCCCC5=CC=CC=C5)C=C4)C=C3O2)=N1	4634.0	Standard non polar	33892256
Pranlukast,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=NC(C2=CC(=O)C3=CC=C(NC(=O)C4=CC=C(OCCCCC5=CC=CC=C5)C=C4)C=C3O2)=N1	5885.8	Standard polar	33892256
Pranlukast,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=NN([Si](C)(C)C(C)(C)C)N=N3)OC2=C1	5145.0	Semi standard non polar	33892256
Pranlukast,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=NN([Si](C)(C)C(C)(C)C)N=N3)OC2=C1	4566.4	Standard non polar	33892256
Pranlukast,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1)C1=CC=C2C(=O)C=C(C3=NN([Si](C)(C)C(C)(C)C)N=N3)OC2=C1	5485.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pranlukast GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6947400000-be0d26e264cf07370d57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pranlukast 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pranlukast LC-ESI-qTof , Positive-QTOF	splash10-0ugj-2952800000-767435b06d22163bd76a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pranlukast , positive-QTOF	splash10-0ugj-2952800000-767435b06d22163bd76a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 10V, Positive-QTOF	splash10-001i-0230900000-63ed24d47005977ab606	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 20V, Positive-QTOF	splash10-0ue9-2983600000-80ee0961c27bb8bd2ff1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 40V, Positive-QTOF	splash10-001l-5910000000-2a4a0bcb4fc69bb78a61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 10V, Negative-QTOF	splash10-001i-0003900000-d06211e551c39d634510	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 20V, Negative-QTOF	splash10-0f7k-6047900000-77640e8d6fdeca4979ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 40V, Negative-QTOF	splash10-002f-9162000000-72efe6184fff4c979075	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 10V, Positive-QTOF	splash10-0ue9-0090600000-f80c12d4c2bd676a855a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 20V, Positive-QTOF	splash10-001i-0211900000-e1e0ef88260c14716ba6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 40V, Positive-QTOF	splash10-0006-9701000000-667e79f5d43e996e52b1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 10V, Negative-QTOF	splash10-001i-0000900000-5598946451e8baa34f80	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 20V, Negative-QTOF	splash10-00o3-4151900000-a8d8077db95a31495fdb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pranlukast 40V, Negative-QTOF	splash10-004l-6289400000-b98d395a554a9d8fa0f9	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01411	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01411	21059682	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

102999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pranlukast

METLIN ID

Not Available

PubChem Compound

115100

PDB ID

Not Available

ChEBI ID

730485

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

Nakade S, Ueda S, Ohno T, Nakayama K, Miyata Y, Yukawa E, Higuchi S: Population pharmacokinetics of pranlukast hydrate dry syrup in children with allergic rhinitis and bronchial asthma. Drug Metab Pharmacokinet. 2006 Apr;21(2):133-9. [PubMed:16702733 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Nakade S, Yamauchi A, Komaba J, Ohno T, Kitagawa J, Honda N, Hasegawa C, Yoneda K, Kodama Y, Yasuda K, Azuma J, Miyata Y: Effect of clarithromycin on the pharmacokinetics of pranlukast in healthy volunteers. Drug Metab Pharmacokinet. 2008;23(6):428-33. [PubMed:19122337 ]

Enzyme Details

2. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Tumor necrosis factor

General function:: Involved in tumor necrosis factor receptor binding
Specific function:: Cytokine that binds to TNFRSF1A/TNFR1 and TNFRSF1B/TNFBR. It is mainly secreted by macrophages and can induce cell death of certain tumor cell lines. It is potent pyrogen causing fever by direct action or by stimulation of interleukin-1 secretion and is implicated in the induction of cachexia, Under certain conditions it can stimulate cell proliferation and induce cell differentiation
Gene Name:: TNF
Uniprot ID:: P01375
Molecular weight:: 25644.1

References

Tomari S, Matsuse H, Machida I, Kondo Y, Kawano T, Obase Y, Fukushima C, Shimoda T, Kohno S: Pranlukast, a cysteinyl leukotriene receptor 1 antagonist, attenuates allergen-specific tumour necrosis factor alpha production and nuclear factor kappa B nuclear translocation in peripheral blood monocytes from atopic asthmatics. Clin Exp Allergy. 2003 Jun;33(6):795-801. [PubMed:12801315 ]
Ichiyama T, Hasegawa S, Umeda M, Terai K, Matsubara T, Furukawa S: Pranlukast inhibits NF-kappa B activation in human monocytes/macrophages and T cells. Clin Exp Allergy. 2003 Jun;33(6):802-7. [PubMed:12801316 ]
Ichiyama T, Kajimoto M, Hasegawa M, Hashimoto K, Matsubara T, Furukawa S: Cysteinyl leukotrienes enhance tumour necrosis factor-alpha-induced matrix metalloproteinase-9 in human monocytes/macrophages. Clin Exp Allergy. 2007 Apr;37(4):608-14. [PubMed:17430359 ]

Enzyme Details

4. Nuclear factor NF-kappa-B p105 subunit

General function:: Involved in protein binding
Specific function:: NF-kappa-B is a pleiotropic transcription factor which is present in almost all cell types and is involved in many biological processed such as inflammation, immunity, differentiation, cell growth, tumorigenesis and apoptosis. NF- kappa-B is a homo- or heterodimeric complex formed by the Rel-like domain-containing proteins RELA/p65, RELB, NFKB1/p105, NFKB1/p50, REL and NFKB2/p52 and the heterodimeric p65-p50 complex appears to be most abundant one. The dimers bind at kappa-B sites in the DNA of their target genes and the individual dimers have distinct preferences for different kappa-B sites that they can bind with distinguishable affinity and specificity. Different dimer combinations act as transcriptional activators or repressors, respectively. NF-kappa-B is controlled by various mechanisms of post-translational modification and subcellular compartmentalization as well as by interactions with other cofactors or corepressors. NF-kappa-B complexes are held in the cytoplasm in an inactive state complexed with members of the NF- kappa-B inhibitor (I-kappa-B) family. In a conventional activation pathway, I-kappa-B is phosphorylated by I-kappa-B kinases (IKKs) in response to different activators, subsequently degraded thus liberating the active NF-kappa-B complex which translocates to the nucleus. NF-kappa-B heterodimeric p65-p50 and RelB-p50 complexes are transcriptional activators. The NF-kappa-B p50-p50 homodimer is a transcriptional repressor, but can act as a transcriptional activator when associated with BCL3. NFKB1 appears to have dual functions such as cytoplasmic retention of attached NF-kappa-B proteins by p105 and generation of p50 by a cotranslational processing. The proteasome-mediated process ensures the production of both p50 and p105 and preserves their independent function, although processing of NFKB1/p105 also appears to occur post- translationally. p50 binds to the kappa-B consensus sequence 5'- GGRNNYYCC-3', located in the enhancer region of genes involved in immune response and acute phase reactions. In a complex with MAP3K8, NFKB1/p105 represses MAP3K8-induced MAPK signaling; active MAP3K8 is released by proteasome-dependent degradation of NFKB1/p105
Gene Name:: NFKB1
Uniprot ID:: P19838
Molecular weight:: 105355.2

References

Tomari S, Matsuse H, Machida I, Kondo Y, Kawano T, Obase Y, Fukushima C, Shimoda T, Kohno S: Pranlukast, a cysteinyl leukotriene receptor 1 antagonist, attenuates allergen-specific tumour necrosis factor alpha production and nuclear factor kappa B nuclear translocation in peripheral blood monocytes from atopic asthmatics. Clin Exp Allergy. 2003 Jun;33(6):795-801. [PubMed:12801315 ]
Ichiyama T, Hasegawa S, Umeda M, Terai K, Matsubara T, Furukawa S: Pranlukast inhibits NF-kappa B activation in human monocytes/macrophages and T cells. Clin Exp Allergy. 2003 Jun;33(6):802-7. [PubMed:12801316 ]

Enzyme Details

5. Cysteinyl leukotriene receptor 1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for cysteinyl leukotrienes mediating bronchoconstriction of individuals with and without asthma. Stimulation by LTD4 results in the contraction and proliferation of smooth muscle, edema, eosinophil migration and damage to the mucus layer in the lung. This response is mediated via a G-protein that activates a phosphatidylinositol-calcium second messenger system. The rank order of affinities for the leukotrienes is LTD4 >> LTE4 = LTC4 >> LTB4
Gene Name:: CYSLTR1
Uniprot ID:: Q9Y271
Molecular weight:: 38540.5

References

Yoo SH, Park SH, Song JS, Kang KH, Park CS, Yoo JH, Choi BW, Hahn MH: Clinical effects of pranlukast, an oral leukotriene receptor antagonist, in mild-to-moderate asthma: a 4 week randomized multicentre controlled trial. Respirology. 2001 Mar;6(1):15-21. [PubMed:11264758 ]
Ogasawara H, Ishii S, Yokomizo T, Kakinuma T, Komine M, Tamaki K, Shimizu T, Izumi T: Characterization of mouse cysteinyl leukotriene receptors mCysLT1 and mCysLT2: differential pharmacological properties and tissue distribution. J Biol Chem. 2002 May 24;277(21):18763-8. Epub 2002 Feb 19. [PubMed:11854273 ]
Ishinaga H, Takeuchi K, Kishioka C, Suzuki S, Basbaum C, Majima Y: Pranlukast inhibits NF-kappaB activation and MUC2 gene expression in cultured human epithelial cells. Pharmacology. 2005 Feb;73(2):89-96. Epub 2004 Oct 5. [PubMed:15475658 ]
Shirasaki H, Kanaizumi E, Seki N, Kikuchi M, Watanabe K, Konno N, Himi T: Distribution of specific binding sites for cysteinyl leukotriene 1 receptor antagonist in human nasal mucosa. Acta Otolaryngol. 2006 Sep;126(9):948-51. [PubMed:16864492 ]
Ding Q, Wei EQ, Zhang YJ, Zhang WP, Chen Z: Cysteinyl leukotriene receptor 1 is involved in N-methyl-D-aspartate-mediated neuronal injury in mice. Acta Pharmacol Sin. 2006 Dec;27(12):1526-36. [PubMed:17112405 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

6. Eosinophil cationic protein precursor

General function:: Not Available
Specific function:: Cytotoxin and helminthotoxin with low-efficiency ribonuclease activity. Possesses a wide variety of biological activities. Exhibits antibacterial activity
Gene Name:: RNASE3
Uniprot ID:: P12724
Molecular weight:: 18386.0

References

Horiguchi T, Tachikawa S, Kasahara J, Doi M, Shiga M: Effects of pranlukast hydrate on serum eosinophil cationic protein levels in patients with adult bronchial asthma. Arzneimittelforschung. 1999 Jan;49(1):35-7. [PubMed:10028377 ]
Ishioka S, Hozawa S, Haruta Y, Hiyama K, Maeda A, Yamakido M: Pranlukast, a cysteinyl leukotriene antagonist, reduces serum eosinophil cationic protein levels in patients with asthma. Hiroshima J Med Sci. 1999 Dec;48(4):105-10. [PubMed:10804983 ]
Obase Y, Shimoda T, Tomari S, Mitsuta K, Fukushima C, Kawano T, Matsuse H, Kohno S: Effects of pranlukast on aspirin-induced bronchoconstriction: differences in chemical mediators between aspirin-intolerant and tolerant asthmatic patients. Ann Allergy Asthma Immunol. 2001 Jul;87(1):74-9. [PubMed:11476469 ]
Kanazawa H, Yoshikawa T, Hirata K, Yoshikawa J: Effects of pranlukast administration on vascular endothelial growth factor levels in asthmatic patients. Chest. 2004 May;125(5):1700-5. [PubMed:15136379 ]

Enzyme Details

7. Interleukin-5 precursor

General function:: Not Available
Specific function:: Factor that induces terminal differentiation of late- developing B-cells to immunoglobulin secreting cells
Gene Name:: IL5
Uniprot ID:: P05113
Molecular weight:: 15238.0

References

Hojo M, Suzuki M, Maghni K, Hamid Q, Powell WS, Martin JG: Role of cysteinyl leukotrienes in CD4(+) T cell-driven late allergic airway responses. J Pharmacol Exp Ther. 2000 May;293(2):410-6. [PubMed:10773010 ]
Nabe T, Yamashita K, Miura M, Kawai T, Kohno S: Cysteinyl leukotriene-dependent interleukin-5 production leading to eosinophilia during late asthmatic response in guinea-pigs. Clin Exp Allergy. 2002 Apr;32(4):633-40. [PubMed:11972613 ]
Nogimura M, Nagata M, Sutani A, Saito K, Sakamoto Y: [Study on the effect of cysteinyl leukotriene antagonist, pranlukast hydrate, on adhesive interaction between eosinophils and pulmonary endothelial cells]. Nihon Kokyuki Gakkai Zasshi. 2002 Dec;40(12):919-24. [PubMed:12692940 ]
Fukushima C, Matsuse H, Hishikawa Y, Kondo Y, Machida I, Saeki S, Kawano T, Tomari S, Obase Y, Shimoda T, Koji T, Kohno S: Pranlukast, a leukotriene receptor antagonist, inhibits interleukin-5 production via a mechanism distinct from leukotriene receptor antagonism. Int Arch Allergy Immunol. 2005 Feb;136(2):165-72. Epub 2005 Jan 12. [PubMed:15650315 ]
Matsuse H, Kondo Y, Machida I, Kawano T, Saeki S, Tomari S, Obase Y, Fukushima C, Mizuta Y, Kohno S: Effects of anti-inflammatory therapies on recurrent and low-grade respiratory syncytial virus infections in a murine model of asthma. Ann Allergy Asthma Immunol. 2006 Jul;97(1):55-60. [PubMed:16892782 ]

Transporters

Enzyme Details

1. Canalicular multispecific organic anion transporter 1

General function:: Involved in ATP binding
Specific function:: Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:: ABCC2
Uniprot ID:: Q92887
Molecular weight:: 174205.6

References

Horikawa M, Kato Y, Tyson CA, Sugiyama Y: The potential for an interaction between MRP2 (ABCC2) and various therapeutic agents: probenecid as a candidate inhibitor of the biliary excretion of irinotecan metabolites. Drug Metab Pharmacokinet. 2002;17(1):23-33. [PubMed:15618649 ]

Showing metabocard for Pranlukast (HMDB0015481)

MOL for HMDB0015481 (Pranlukast)

3D MOL for HMDB0015481 (Pranlukast)

3D SDF for HMDB0015481 (Pranlukast)

3D-SDF for HMDB0015481 (Pranlukast)

PDB for HMDB0015481 (Pranlukast)

3D PDB for HMDB0015481 (Pranlukast)

SMILES for HMDB0015481 (Pranlukast)

INCHI for HMDB0015481 (Pranlukast)

Structure for HMDB0015481 (Pranlukast)

3D Structure for HMDB0015481 (Pranlukast)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

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Transporters

References