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Showing metabocard for Lirequinil (HMDB0254125)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:16:46 UTC
Update Date2021-09-26 23:07:55 UTC
HMDB IDHMDB0254125
Secondary Accession NumbersNone
Metabolite Identification
Common NameLirequinil
DescriptionLirequinil belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on Lirequinil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lirequinil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lirequinil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254125 (Lirequinil)

  Mrv1652309112115172D          

 32 36  0  0  0  0            999 V2000
   -1.4586   -6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -5.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254125 (Lirequinil)

HMDB0254125
     RDKit          3D
Lirequinil
 57 61  0  0  0  0  0  0  0  0999 V2000
    5.9458    2.2250   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    0.8677   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -0.0241   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.4111   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    0.4630   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -0.3599   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.4592    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.4428    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -0.5410    2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.3090    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.0415    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.3434    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    2.7103    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    3.6681   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    4.9877   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    5.2938   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    4.3237    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    2.9887    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.3487   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    0.5921   -0.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.9534   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.2677    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.6734    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.0874    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -4.4593    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -4.9316    1.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -5.3574    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -4.9351   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -3.5730   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -3.2257   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.9505   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.5787    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    2.3639   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    3.0028    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    2.5109   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    0.4521   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.9517    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    1.3849    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.5002   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.1145   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -1.3984   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    0.1148   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    1.8538    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    3.3906   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    5.7400   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693    6.3187   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    4.5651    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    2.2485    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -2.4501    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -6.3936    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -5.6657   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -4.0189   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -3.1852   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.4865   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -2.1858    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -1.5905    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.2735    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32  4  1  0
 22 10  2  0
 29 23  1  0
 18 13  1  0
 31 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  END
Download

3D SDF for HMDB0254125 (Lirequinil)

  Mrv1652309112115172D          

 32 36  0  0  0  0            999 V2000
   -1.4586   -6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -5.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254125

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1CCN(C1)C(=O)C1=C2N(CCC3=C2C=C(Cl)C=C3)C(=O)C(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3

> <INCHI_KEY>
CBSWRAUYCIIUEI-UHFFFAOYSA-N

> <FORMULA>
C26H25ClN2O3

> <MOLECULAR_WEIGHT>
448.95

> <EXACT_MASS>
448.1553704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.00957220785203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-chloro-1-(3-ethoxypyrrolidine-1-carbonyl)-3-phenyl-4H,6H,7H-pyrido[2,1-a]isoquinolin-4-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.183961184666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07366497087167645

> <JCHEM_POLAR_SURFACE_AREA>
49.85

> <JCHEM_REFRACTIVITY>
127.16510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-chloro-1-(3-ethoxypyrrolidine-1-carbonyl)-3-phenyl-6H,7H-pyrido[2,1-a]isoquinolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254125 (Lirequinil)

HMDB0254125
     RDKit          3D
Lirequinil
 57 61  0  0  0  0  0  0  0  0999 V2000
    5.9458    2.2250   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    0.8677   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -0.0241   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.4111   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    0.4630   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -0.3599   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.4592    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.4428    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -0.5410    2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.3090    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.0415    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.3434    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    2.7103    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    3.6681   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    4.9877   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    5.2938   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    4.3237    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    2.9887    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.3487   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    0.5921   -0.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -0.9534   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.2677    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -2.6734    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -3.0874    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -4.4593    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -4.9316    1.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -5.3574    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -4.9351   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -3.5730   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -3.2257   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.9505   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.5787    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    2.3639   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    3.0028    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    2.5109   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    0.4521   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.9517    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    1.3849    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.5002   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.1145   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -1.3984   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    0.1148   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    1.8538    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    3.3906   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    5.7400   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693    6.3187   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    4.5651    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    2.2485    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -2.4501    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -6.3936    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -5.6657   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -4.0189   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -3.1852   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.4865   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -2.1858    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -1.5905    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.2735    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32  4  1  0
 22 10  2  0
 29 23  1  0
 18 13  1  0
 31 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  END
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PDB for HMDB0254125 (Lirequinil)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.723 -12.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.316 -11.676   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.155 -10.145   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.252  -9.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.586 -10.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.730  -9.258   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.104  -7.851   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.572  -8.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.414  -6.517   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -1.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874  -1.183   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.104  -2.516   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.206  -1.183   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.516  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.056  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.826  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.056  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.516  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       7.494  -6.517   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   11                                                       
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   14   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   13                                                       
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END
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3D PDB for HMDB0254125 (Lirequinil)

COMPND    HMDB0254125
HETATM    1  C1  UNL     1       5.946   2.225  -0.797  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.099   0.868  -0.191  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.116  -0.024  -0.594  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.839   0.411  -0.250  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.967   0.463  -1.482  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.745  -0.360  -1.179  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.767  -0.459   0.253  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.642  -0.443   1.112  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.799  -0.541   2.393  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.704  -0.309   0.663  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.133   1.042   0.604  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.393   1.343   0.185  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.886   2.710   0.103  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.075   3.668  -0.457  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.517   4.988  -0.551  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.771   5.294  -0.071  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.550   4.324   0.478  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.141   2.989   0.590  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.259   0.349  -0.183  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.422   0.592  -0.573  1.00  0.00           O  
HETATM   21  N2  UNL     1      -2.838  -0.953  -0.122  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.581  -1.268   0.292  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.145  -2.673   0.189  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.062  -3.087   0.688  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.385  -4.459   0.651  1.00  0.00           C  
HETATM   26 CL1  UNL     1       1.934  -4.932   1.299  1.00  0.00          CL  
HETATM   27  C21 UNL     1      -0.498  -5.357   0.125  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.701  -4.935  -0.371  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.043  -3.573  -0.347  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.333  -3.226  -0.986  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.817  -1.950  -0.418  1.00  0.00           C  
HETATM   32  C26 UNL     1       3.139  -0.579   0.657  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.041   2.364  -1.399  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.924   3.003   0.017  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.824   2.511  -1.440  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.074   0.452  -0.512  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.150   0.952   0.926  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.899   1.385   0.275  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.617   1.500  -1.696  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.494   0.115  -2.397  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.869  -1.398  -1.582  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.812   0.115  -1.546  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.484   1.854   0.886  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.114   3.391  -0.816  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.901   5.740  -0.982  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.169   6.319  -0.119  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.535   4.565   0.855  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.793   2.248   1.034  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.752  -2.450   1.116  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.210  -6.394   0.118  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.386  -5.666  -0.784  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.097  -4.019  -0.804  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.242  -3.185  -2.097  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.611  -1.486  -1.087  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.397  -2.186   0.538  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.546  -1.591   0.468  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.303  -0.274   1.716  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4
CONECT    4    5   32   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11   22   22
CONECT   11   12   12   43
CONECT   12   13   19
CONECT   13   14   14   18
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   48
CONECT   19   20   20   21
CONECT   21   22   31
CONECT   22   23
CONECT   23   24   24   29
CONECT   24   25   49
CONECT   25   26   27   27
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30
CONECT   30   31   52   53
CONECT   31   54   55
CONECT   32   56   57
END
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SMILES for HMDB0254125 (Lirequinil)

CCOC1CCN(C1)C(=O)C1=C2N(CCC3=C2C=C(Cl)C=C3)C(=O)C(=C1)C1=CC=CC=C1
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INCHI for HMDB0254125 (Lirequinil)

InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC26H25ClN2O3
Average Molecular Weight448.95
Monoisotopic Molecular Weight448.1553704
IUPAC Name10-chloro-1-(3-ethoxypyrrolidine-1-carbonyl)-3-phenyl-4H,6H,7H-pyrido[2,1-a]isoquinolin-4-one
Traditional Name10-chloro-1-(3-ethoxypyrrolidine-1-carbonyl)-3-phenyl-6H,7H-pyrido[2,1-a]isoquinolin-4-one
CAS Registry NumberNot Available
SMILES
CCOC1CCN(C1)C(=O)C1=C2N(CCC3=C2C=C(Cl)C=C3)C(=O)C(=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3
InChI KeyCBSWRAUYCIIUEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 3-phenylpyridine
  • Pyridine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Pyridinone
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Carboxamide group
  • Lactam
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Azacycle
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14313982
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLirequinil
METLIN IDNot Available
PubChem Compound14770132
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]