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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 02:52:03 UTC

HMDB ID

HMDB0015608

Secondary Accession Numbers

HMDB15608

Metabolite Identification

Common Name

Indacaterol

Description

Indacaterol is a novel, ultra-long-acting, (2)-adrenoceptor agonist developed for Novartis for the once-daily treatment of asthma and chronic obstructive pulmonary disease. It was approved by the European Medicines Agency (EMA) under the trade name Onbrez on November 30, 2009, and by the United States Food and Drug Administration (FDA), under the trade name Arcapta Neohaler, on July 1, 2011. Indacaterol is provided as a pure R-enantiomer, typically as the salt indacaterol maleate.

Structure

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

[NO NAME]
  Mrv0541 04211211512D          
Created with ChemWriter - http://chemwriter.com
 29 32  0  0  1  0            999 V2000
    7.5678   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -3.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3001    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8533   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  2 27  1  0  0  0  0
  3 29  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0015608
     RDKit          3D
Indacaterol
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.3858    1.9710   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    0.6458   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    0.0454   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.1792   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.3367   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -1.0271    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.1568    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.6416    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.8052    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006   -1.8864    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.4278    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -0.2823    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5507    0.8169   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.9276   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8167    0.1630   -2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2464   -1.8441    1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.1510    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5198    0.7322    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8888    2.4916    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4612    2.1684   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.8247    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.3204   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 29  1  0
  8  3  1  0
 28 17  1  0
 29  5  1  0
 28 22  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
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 21 52  1  0
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 27 55  1  0
 29 56  1  0
 29 57  1  0
M  END

[NO NAME]
  Mrv0541 04211211512D          
Created with ChemWriter - http://chemwriter.com
 29 32  0  0  1  0            999 V2000
    7.5678   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -3.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -0.6130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015608

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1

> <INCHI_KEY>
QZZUEBNBZAPZLX-QFIPXVFZSA-N

> <FORMULA>
C24H28N2O3

> <MOLECULAR_WEIGHT>
392.4907

> <EXACT_MASS>
392.209992772

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9630925896976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2633259742508973

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.057652997721714

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.51088627371488

> <JCHEM_PKA_STRONGEST_BASIC>
9.713040028275149

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
118.10239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indacaterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015608
     RDKit          3D
Indacaterol
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.3858    1.9710   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    0.6458   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    0.0454   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.1792   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.3367   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -1.0271    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.1568    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.6416    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.8052    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006   -1.8864    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.4278    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -0.2823    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.4994    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8169   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.9276   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8167    0.1630   -2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.2195   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -1.0986    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -1.8187    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -1.1932    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464   -1.8441    1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.1510    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5198    0.7322    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    2.0348    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888    2.4916    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892    2.7660    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    2.1684   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.8247    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.3204   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    2.8175   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758    2.0133   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    2.2004    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.8583   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -0.0440   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.7224   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -1.7000    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.0876    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    0.1755    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4667   -2.2581   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -1.5556    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -2.7847    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -2.3911    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -1.3310    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.6398    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.6673    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    1.2792   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.4885    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    1.9043   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.6315   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.7240    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -2.8817    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.7515    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    0.1663    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    3.8145   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.7577   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.5084   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -1.3369   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 12 29  1  0
  8  3  1  0
 28 17  1  0
 29  5  1  0
 28 22  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 21-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-APR-12         0                                  
HETATM    1  O   UNK     0      14.127  -0.374   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.793  -7.304   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.229  -5.802   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.459   1.166   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      15.503  -5.818   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.126   1.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.728   1.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.967   3.458   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.700   2.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   3.781   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160   2.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.700   5.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.459  -0.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.390   3.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.160   5.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.793  -1.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850   3.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.390   6.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.793  -2.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.127  -3.454   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.080   2.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   7.782   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.459  -3.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.127  -4.994   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.459  -4.994   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.503  -2.631   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.793  -5.764   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.899  -3.422   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.899  -5.026   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   27                                                            
CONECT    3   29                                                            
CONECT    4    6   13                                                       
CONECT    5   24   29                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10   11                                                  
CONECT   10    8    9   12                                                  
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    4   16                                                       
CONECT   14   11   15   17                                                  
CONECT   15   12   14   18                                                  
CONECT   16    1   13   19                                                  
CONECT   17   14   21                                                       
CONECT   18   15   22                                                       
CONECT   19   16   20   23                                                  
CONECT   20   19   24   26                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19   25                                                       
CONECT   24    5   20   27                                                  
CONECT   25   23   27                                                       
CONECT   26   20   28                                                       
CONECT   27    2   24   25                                                  
CONECT   28   26   29                                                       
CONECT   29    3    5   28                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0015608
HETATM    1  C1  UNL     1      -6.386   1.971  -0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.058   0.646  -1.006  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.841   0.045  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.623   0.179  -1.112  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.469  -0.337  -0.610  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.475  -1.027   0.602  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.685  -1.157   1.243  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.859  -0.642   0.749  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.172  -0.805   1.432  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.001  -1.886   0.782  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.055  -1.428   0.922  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.351  -0.282   0.250  1.00  0.00           C  
HETATM   13  N1  UNL     1       1.068  -0.499   0.024  1.00  0.00           N  
HETATM   14  C13 UNL     1       1.551   0.817  -0.330  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.931   0.928  -0.837  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.817   0.163  -2.129  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.998   0.219  -0.136  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.922  -1.099   0.228  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.991  -1.819   0.757  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.175  -1.193   0.933  1.00  0.00           C  
HETATM   21  O2  UNL     1       7.246  -1.844   1.451  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.320   0.151   0.586  1.00  0.00           C  
HETATM   23  N2  UNL     1       7.520   0.732   0.823  1.00  0.00           N  
HETATM   24  C20 UNL     1       7.733   2.035   0.552  1.00  0.00           C  
HETATM   25  O3  UNL     1       8.889   2.492   0.804  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.689   2.766   0.021  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.461   2.168  -0.223  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.255   0.825   0.063  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.080  -0.320  -1.105  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.189   2.817  -1.106  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.476   2.013  -0.156  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.743   2.200   0.481  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.869   0.858  -2.091  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.939  -0.044  -1.007  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.620   0.722  -2.064  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.727  -1.700   2.213  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.979  -1.088   2.480  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.722   0.176   1.473  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.467  -2.258  -0.128  1.00  0.00           H  
HETATM   40  H11 UNL     1      -8.025  -1.556   0.530  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.119  -2.785   1.446  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.777  -2.391   0.504  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.866  -1.331   2.011  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.578   0.640   0.771  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.424  -0.667   1.029  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.883   1.279  -1.150  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.339   1.489   0.551  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.181   1.904  -1.254  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.365  -0.631  -2.061  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.033  -1.724   0.092  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.846  -2.882   1.010  1.00  0.00           H  
HETATM   52  H23 UNL     1       7.343  -2.752   1.757  1.00  0.00           H  
HETATM   53  H24 UNL     1       8.280   0.166   1.205  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.898   3.815  -0.195  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.695   2.758  -0.635  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.814   0.508  -1.758  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.888  -1.337  -1.559  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   29
CONECT    6    7   11
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   10   37   38
CONECT   10   39   40   41
CONECT   11   12   42   43
CONECT   12   13   29   44
CONECT   13   14   45
CONECT   14   15   46   47
CONECT   15   16   17   48
CONECT   16   49
CONECT   17   18   18   28
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   28   28
CONECT   23   24   53
CONECT   24   25   25   26
CONECT   26   27   27   54
CONECT   27   28   55
CONECT   29   56   57
END

HMDB0015608
     RDKit          3D
Indacaterol
 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.3858    1.9710   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    0.6458   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    0.0454   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.1792   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.3367   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -1.0271    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.1568    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.6416    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.8052    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006   -1.8864    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.4278    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -0.2823    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.4994    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8169   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.9276   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8167    0.1630   -2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.2195   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -1.0986    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -1.8187    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -1.1932    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464   -1.8441    1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.1510    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5198    0.7322    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    2.0348    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8888    2.4916    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892    2.7660    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    2.1684   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.8247    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.3204   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    2.8175   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758    2.0133   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    2.2004    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.8583   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -0.0440   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.7224   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -1.7000    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -1.0876    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    0.1755    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4667   -2.2581   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -1.5556    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -2.7847    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -2.3911    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -1.3310    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.6398    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.6673    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    1.2792   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.4885    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    1.9043   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.6315   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.7240    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -2.8817    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.7515    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    0.1663    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    3.8145   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.7577   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.5084   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -1.3369   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 12 29  1  0
  8  3  1  0
 28 17  1  0
 29  5  1  0
 28 22  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one	ChEBI
QAB 149	ChEBI
QAB-149	ChEBI
QAB149	ChEBI
Arcapta neohaler	HMDB
Onbrez	HMDB

Chemical Formula

C₂₄H₂₈N₂O₃

Average Molecular Weight

392.4907

Monoisotopic Molecular Weight

392.209992772

IUPAC Name

5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one

Traditional Name

indacaterol

CAS Registry Number

312753-06-3

SMILES

CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

InChI Identifier

InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1

InChI Key

QZZUEBNBZAPZLX-QFIPXVFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroxyquinolones

Alternative Parents

Substituents

Hydroxyquinolone
Dihydroquinolone
Hydroxyquinoline
8-hydroxyquinoline
Dihydroquinoline
Indane
1-hydroxy-2-unsubstituted benzenoid
Pyridinone
Aralkylamine
Benzenoid
Pyridine
Heteroaromatic compound
1,2-aminoalcohol
Lactam
Secondary alcohol
Azacycle
Secondary aliphatic amine
Secondary amine
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:68575 )
secondary amino compound (CHEBI:68575 )
indanes (CHEBI:68575 )
quinolone (CHEBI:68575 )
monohydroxyquinoline (CHEBI:68575 )

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

Membrane (HMDB: HMDB0015608)

Source

Exogenous

Exogenous (HMDB: HMDB0015608)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 °C (decomposition)	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.008 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.26	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.1 m³·mol⁻¹	ChemAxon
Polarizability	44.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.914	31661259
DarkChem	[M-H]-	192.049	31661259
DeepCCS	[M+H]+	194.692	30932474
DeepCCS	[M-H]-	192.334	30932474
DeepCCS	[M-2H]-	225.686	30932474
DeepCCS	[M+Na]+	200.9	30932474
AllCCS	[M+H]+	199.6	32859911
AllCCS	[M+H-H2O]+	197.1	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.5	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indacaterol	CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	4765.2	Standard polar	33892256
Indacaterol	CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	3660.6	Standard non polar	33892256
Indacaterol	CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1	3910.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indacaterol,1TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)[NH]3)C2	3626.2	Semi standard non polar	33892256
Indacaterol,1TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	3607.0	Semi standard non polar	33892256
Indacaterol,1TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	3636.4	Semi standard non polar	33892256
Indacaterol,1TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	3675.8	Semi standard non polar	33892256
Indacaterol,2TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	3485.1	Semi standard non polar	33892256
Indacaterol,2TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	3564.1	Semi standard non polar	33892256
Indacaterol,2TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	3548.0	Semi standard non polar	33892256
Indacaterol,2TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	3491.9	Semi standard non polar	33892256
Indacaterol,2TMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	3611.7	Semi standard non polar	33892256
Indacaterol,2TMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3554.9	Semi standard non polar	33892256
Indacaterol,3TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	3493.7	Semi standard non polar	33892256
Indacaterol,3TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	3572.9	Standard non polar	33892256
Indacaterol,3TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4100.1	Standard polar	33892256
Indacaterol,3TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	3536.7	Semi standard non polar	33892256
Indacaterol,3TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	3560.0	Standard non polar	33892256
Indacaterol,3TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	3953.4	Standard polar	33892256
Indacaterol,3TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3560.7	Semi standard non polar	33892256
Indacaterol,3TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3618.6	Standard non polar	33892256
Indacaterol,3TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4085.5	Standard polar	33892256
Indacaterol,3TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3559.4	Semi standard non polar	33892256
Indacaterol,3TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3611.9	Standard non polar	33892256
Indacaterol,3TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4128.2	Standard polar	33892256
Indacaterol,4TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3590.1	Semi standard non polar	33892256
Indacaterol,4TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3539.5	Standard non polar	33892256
Indacaterol,4TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	3879.3	Standard polar	33892256
Indacaterol,1TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)[NH]3)C2	3848.7	Semi standard non polar	33892256
Indacaterol,1TBDMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)C2	3825.3	Semi standard non polar	33892256
Indacaterol,1TBDMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	3876.3	Semi standard non polar	33892256
Indacaterol,1TBDMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	3880.8	Semi standard non polar	33892256
Indacaterol,2TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)C2	3920.7	Semi standard non polar	33892256
Indacaterol,2TBDMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	4015.8	Semi standard non polar	33892256
Indacaterol,2TBDMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	3982.6	Semi standard non polar	33892256
Indacaterol,2TBDMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	3955.8	Semi standard non polar	33892256
Indacaterol,2TBDMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	4054.9	Semi standard non polar	33892256
Indacaterol,2TBDMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4021.5	Semi standard non polar	33892256
Indacaterol,3TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	4138.4	Semi standard non polar	33892256
Indacaterol,3TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	4124.6	Standard non polar	33892256
Indacaterol,3TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	4283.4	Standard polar	33892256
Indacaterol,3TBDMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	4149.3	Semi standard non polar	33892256
Indacaterol,3TBDMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	4135.5	Standard non polar	33892256
Indacaterol,3TBDMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	4140.1	Standard polar	33892256
Indacaterol,3TBDMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4206.8	Semi standard non polar	33892256
Indacaterol,3TBDMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4157.9	Standard non polar	33892256
Indacaterol,3TBDMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4225.7	Standard polar	33892256
Indacaterol,3TBDMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4228.1	Semi standard non polar	33892256
Indacaterol,3TBDMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4139.9	Standard non polar	33892256
Indacaterol,3TBDMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4269.8	Standard polar	33892256
Indacaterol,4TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4412.5	Semi standard non polar	33892256
Indacaterol,4TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4215.1	Standard non polar	33892256
Indacaterol,4TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	4116.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-1954000000-ccc7de5fce46537c0912	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-8342690000-e0881f81cdf4bf4b9681	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 10V, Positive-QTOF	splash10-004l-0109000000-19a99ed5326646b095fd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 20V, Positive-QTOF	splash10-004r-0819000000-64cb5221d728d0a36363	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 40V, Positive-QTOF	splash10-0229-0900000000-0ba6f6f7c949326e3ce3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 10V, Negative-QTOF	splash10-0006-0209000000-6c3ab64c1fa53d5f8d53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 20V, Negative-QTOF	splash10-00du-0619000000-9d331419a78e3664c387	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 40V, Negative-QTOF	splash10-06rf-2910000000-b376169ef7c7baaa5921	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 10V, Positive-QTOF	splash10-0006-0009000000-cc536363f9c48caedbc9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 20V, Positive-QTOF	splash10-0006-0219000000-cf72bb909520fe61d0ee	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 40V, Positive-QTOF	splash10-00ds-0912000000-00cb1deef26f93771fab	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 10V, Negative-QTOF	splash10-0006-0009000000-d21896041c7a6bff6e47	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 20V, Negative-QTOF	splash10-0006-0009000000-b132cbe47684262a96a8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol 40V, Negative-QTOF	splash10-0f7a-3369000000-e1464b8999bc17f403ce	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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 DB05039	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB05039	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB05039

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Indacaterol

METLIN ID

Not Available

PubChem Compound

6918554

PDB ID

Not Available

ChEBI ID

68575

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

Naline E, Trifilieff A, Fairhurst RA, Advenier C, Molimard M: Effect of indacaterol, a novel long-acting beta2-agonist, on isolated human bronchi. Eur Respir J. 2007 Mar;29(3):575-81. Epub 2006 Nov 29. [PubMed:17135231 ]
Kagan M, Dain J, Peng L, Reynolds C: Metabolism and pharmacokinetics of indacaterol in humans. Drug Metab Dispos. 2012 Sep;40(9):1712-22. doi: 10.1124/dmd.112.046151. Epub 2012 May 30. [PubMed:22648561 ]
Reid DJ, Pham NT: Emerging Therapeutic Options for the Management of COPD. Clin Med Insights Circ Respir Pulm Med. 2013 Apr 9;7:7-15. doi: 10.4137/CCRPM.S8140. Print 2013. [PubMed:23641160 ]
Australian Public Assessment Report [Link]

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

2. 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

Enzyme Details

3. Beta-2 adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine
Gene Name:: ADRB2
Uniprot ID:: P07550
Molecular weight:: 46458.3

References

Cazzola M, Matera MG, Lotvall J: Ultra long-acting beta 2-agonists in development for asthma and chronic obstructive pulmonary disease. Expert Opin Investig Drugs. 2005 Jul;14(7):775-83. [PubMed:16022567 ]

Showing metabocard for Indacaterol (HMDB0015608)

MOL for HMDB0015608 (Indacaterol)

3D MOL for HMDB0015608 (Indacaterol)

3D SDF for HMDB0015608 (Indacaterol)

3D-SDF for HMDB0015608 (Indacaterol)

PDB for HMDB0015608 (Indacaterol)

3D PDB for HMDB0015608 (Indacaterol)

SMILES for HMDB0015608 (Indacaterol)

INCHI for HMDB0015608 (Indacaterol)

Structure for HMDB0015608 (Indacaterol)

3D Structure for HMDB0015608 (Indacaterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References