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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:23:09 UTC

Update Date

2021-09-26 23:08:01 UTC

HMDB ID

HMDB0254194

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lucitanib

Description

Lucitanib, also known as e-3810 amine, belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings. Based on a literature review a significant number of articles have been published on Lucitanib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lucitanib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lucitanib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652310201622532D          

 33 37  0  0  0  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -2.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0254194
     RDKit          3D
Lucitanib
 58 62  0  0  0  0  0  0  0  0999 V2000
    7.7597    2.9092    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892    1.8406    0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    0.4882    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    0.2397    1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -0.6306    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -1.6842   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -2.6878   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -2.6328   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6075   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.5658   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.5918   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.5232   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -1.4642    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -2.7987    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -3.6692    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -3.1666    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8829    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -1.3873    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -0.0472   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    0.4957   -0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570   -0.1931   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847    0.8203   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.8515    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9223    1.1479   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7893    0.3060   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    0.8508   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.1895   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    3.1893   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3325   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.0154    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.4329    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.4295    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -0.5705    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433    3.8872    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    3.0201    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    2.7756    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    2.0905   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   -1.6684   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588   -3.5190   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -3.4071   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -2.3866   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -3.2167    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.7288    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -2.0622    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -0.7525    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.9045   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    1.9688    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8248    2.7449    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357    2.1664   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    0.7168   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9011   -0.7696   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.7404   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    4.0450   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    2.8455   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    3.5470    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    1.0177   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.2396    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.2050    1.2346 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 19 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 11 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 33  9  1  0
 30 13  1  0
 30 17  1  0
 25 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
M  END

  Mrv1652310201622532D          

 33 37  0  0  0  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -2.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254194

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=C2C=CC(OC3=C4C=C(OC)C(OCC5(N)CC5)=CC4=NC=C3)=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)

> <INCHI_KEY>
CUDVHEFYRIWYQD-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O4

> <MOLECULAR_WEIGHT>
443.503

> <EXACT_MASS>
443.184506297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84497847905513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.971987681333334

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.343692831022839

> <JCHEM_PKA_STRONGEST_BASIC>
9.394580979137562

> <JCHEM_POLAR_SURFACE_AREA>
95.7

> <JCHEM_REFRACTIVITY>
124.62239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254194
     RDKit          3D
Lucitanib
 58 62  0  0  0  0  0  0  0  0999 V2000
    7.7597    2.9092    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892    1.8406    0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    0.4882    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    0.2397    1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -0.6306    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -1.6842   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -2.6878   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -2.6328   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6075   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.5658   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.5918   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.5232   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -1.4642    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -2.7987    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -3.6692    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -3.1666    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8829    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -1.3873    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -0.0472   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    0.4957   -0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570   -0.1931   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847    0.8203   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.8515    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9223    1.1479   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7893    0.3060   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    0.8508   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.1895   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    3.1893   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3325   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.0154    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.4329    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.4295    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -0.5705    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433    3.8872    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    3.0201    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    2.7756    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    2.0905   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   -1.6684   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588   -3.5190   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -3.4071   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -2.3866   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -3.2167    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.7288    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -2.0622    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -0.7525    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.9045   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    1.9688    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8248    2.7449    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357    2.1664   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    0.7168   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9011   -0.7696   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.7404   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    4.0450   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    2.8455   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    3.5470    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    1.0177   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.2396    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.2050    1.2346 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 19 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 11 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 33  9  1  0
 30 13  1  0
 30 17  1  0
 25 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.658  -6.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.142  -6.837   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.658  -4.210   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28   30                                                       
CONECT   30   29   28                                                       
CONECT   31   28                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0254194
HETATM    1  C1  UNL     1       7.760   2.909   0.947  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.989   1.841   0.369  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.251   0.488   0.672  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.198   0.240   1.458  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.481  -0.631   0.111  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.185  -1.684  -0.492  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.507  -2.688  -1.139  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.137  -2.633  -1.178  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.448  -1.608  -0.589  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.049  -1.566  -0.611  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.301  -0.592  -0.026  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.974  -0.523  -0.033  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.030  -1.464   0.143  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.216  -2.799   0.394  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.858  -3.669   0.551  1.00  0.00           C  
HETATM   16  N2  UNL     1      -2.089  -3.167   0.451  1.00  0.00           N  
HETATM   17  C13 UNL     1      -2.351  -1.883   0.212  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.652  -1.387   0.127  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.884  -0.047  -0.110  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.144   0.496  -0.204  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.357  -0.193  -0.106  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.485   0.820  -0.223  1.00  0.00           C  
HETATM   23  N3  UNL     1      -7.549   1.851   0.790  1.00  0.00           N  
HETATM   24  C18 UNL     1      -7.922   1.148  -1.619  1.00  0.00           C  
HETATM   25  C19 UNL     1      -8.789   0.306  -0.733  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.823   0.851  -0.273  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.083   2.190  -0.510  1.00  0.00           O  
HETATM   28  C21 UNL     1      -2.126   3.189  -0.691  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.554   0.333  -0.184  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.306  -1.015   0.055  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.004   0.433   0.642  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.376   0.430   0.685  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.114  -0.570   0.079  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.243   3.887   0.831  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.758   3.020   0.467  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.884   2.776   2.049  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.245   2.091  -0.309  1.00  0.00           H  
HETATM   38  H5  UNL     1       8.258  -1.668  -0.429  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.059  -3.519  -1.622  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.595  -3.407  -1.681  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.589  -2.387  -1.162  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.194  -3.217   0.492  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.748  -4.729   0.748  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.478  -2.062   0.248  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.422  -0.753   0.838  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.384  -0.905  -0.974  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.677   1.969   1.335  1.00  0.00           H  
HETATM   48  H15 UNL     1      -7.825   2.745   0.330  1.00  0.00           H  
HETATM   49  H16 UNL     1      -8.336   2.166  -1.829  1.00  0.00           H  
HETATM   50  H17 UNL     1      -7.356   0.717  -2.450  1.00  0.00           H  
HETATM   51  H18 UNL     1      -8.901  -0.770  -1.032  1.00  0.00           H  
HETATM   52  H19 UNL     1      -9.748   0.740  -0.364  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.624   4.045  -1.219  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.269   2.846  -1.343  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.736   3.547   0.284  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.741   1.018  -0.307  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.456   1.240   1.132  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.913   1.205   1.235  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37
CONECT    3    4    4    5
CONECT    5    6    6   33
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   40
CONECT    9   10   10   33
CONECT   10   11   41
CONECT   11   12   31   31
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18   18   30
CONECT   18   19   44
CONECT   19   20   26   26
CONECT   20   21
CONECT   21   22   45   46
CONECT   22   23   24   25
CONECT   23   47   48
CONECT   24   25   49   50
CONECT   25   51   52
CONECT   26   27   29
CONECT   27   28
CONECT   28   53   54   55
CONECT   29   30   30   56
CONECT   31   32   57
CONECT   32   33   33   58
END

HMDB0254194
     RDKit          3D
Lucitanib
 58 62  0  0  0  0  0  0  0  0999 V2000
    7.7597    2.9092    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892    1.8406    0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    0.4882    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    0.2397    1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -0.6306    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -1.6842   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -2.6878   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -2.6328   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6075   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.5658   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.5918   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.5232   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -1.4642    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -2.7987    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -3.6692    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -3.1666    0.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.8829    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -1.3873    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -0.0472   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    0.4957   -0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570   -0.1931   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847    0.8203   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    1.8515    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9223    1.1479   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7893    0.3060   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    0.8508   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.1895   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    3.1893   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3325   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.0154    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.4329    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.4295    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -0.5705    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433    3.8872    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    3.0201    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    2.7756    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    2.0905   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   -1.6684   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588   -3.5190   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -3.4071   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -2.3866   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -3.2167    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.7288    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -2.0622    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -0.7525    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.9045   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    1.9688    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8248    2.7449    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357    2.1664   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    0.7168   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9011   -0.7696   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.7404   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    4.0450   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    2.8455   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    3.5470    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    1.0177   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    1.2396    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.2050    1.2346 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 19 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 11 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
 33  9  1  0
 30 13  1  0
 30 17  1  0
 25 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e-3810 Amine	ChEBI
e-3810co-3810S 80881AL-3810lucitanib	ChEMBL

Chemical Formula

C₂₆H₂₅N₃O₄

Average Molecular Weight

443.503

Monoisotopic Molecular Weight

443.184506297

IUPAC Name

6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide

Traditional Name

6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=C2C=CC(OC3=C4C=C(OC)C(OCC5(N)CC5)=CC4=NC=C3)=CC2=CC=C1

InChI Identifier

InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)

InChI Key

CUDVHEFYRIWYQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

1-naphthalenecarboxamide
Diaryl ether
Quinoline
Anisole
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:65209 )
quinolines (CHEBI:65209 )
primary amino compound (CHEBI:65209 )
cyclopropanes (CHEBI:65209 )
naphthalenecarboxamide (CHEBI:65209 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254194)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.24	ALOGPS
logP	2.97	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.34	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.62 m³·mol⁻¹	ChemAxon
Polarizability	47.84 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	209.572	30932474
DeepCCS	[M-H]-	207.215	30932474
DeepCCS	[M-2H]-	240.1	30932474
DeepCCS	[M+Na]+	215.666	30932474
AllCCS	[M+H]+	209.3	32859911
AllCCS	[M+H-H2O]+	207.1	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	204.8	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	205.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucitanib	CNC(=O)C1=C2C=CC(OC3=C4C=C(OC)C(OCC5(N)CC5)=CC4=NC=C3)=CC2=CC=C1	5388.8	Standard polar	33892256
Lucitanib	CNC(=O)C1=C2C=CC(OC3=C4C=C(OC)C(OCC5(N)CC5)=CC4=NC=C3)=CC2=CC=C1	4006.8	Standard non polar	33892256
Lucitanib	CNC(=O)C1=C2C=CC(OC3=C4C=C(OC)C(OCC5(N)CC5)=CC4=NC=C3)=CC2=CC=C1	4287.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucitanib,1TMS,isomer #1	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N[Si](C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4140.1	Semi standard non polar	33892256
Lucitanib,1TMS,isomer #1	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N[Si](C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4143.2	Standard non polar	33892256
Lucitanib,1TMS,isomer #1	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N[Si](C)(C)C)CC5)=C(OC)C=C34)=CC=C12	5601.1	Standard polar	33892256
Lucitanib,1TMS,isomer #2	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N)CC1	4102.2	Semi standard non polar	33892256
Lucitanib,1TMS,isomer #2	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N)CC1	3980.3	Standard non polar	33892256
Lucitanib,1TMS,isomer #2	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N)CC1	5594.6	Standard polar	33892256
Lucitanib,2TMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N[Si](C)(C)C)CC1	4071.1	Semi standard non polar	33892256
Lucitanib,2TMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N[Si](C)(C)C)CC1	4105.5	Standard non polar	33892256
Lucitanib,2TMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N[Si](C)(C)C)CC1	5142.2	Standard polar	33892256
Lucitanib,2TMS,isomer #2	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N([Si](C)(C)C)[Si](C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4209.6	Semi standard non polar	33892256
Lucitanib,2TMS,isomer #2	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N([Si](C)(C)C)[Si](C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4213.6	Standard non polar	33892256
Lucitanib,2TMS,isomer #2	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N([Si](C)(C)C)[Si](C)(C)C)CC5)=C(OC)C=C34)=CC=C12	5416.4	Standard polar	33892256
Lucitanib,3TMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N([Si](C)(C)C)[Si](C)(C)C)CC1	4160.6	Semi standard non polar	33892256
Lucitanib,3TMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N([Si](C)(C)C)[Si](C)(C)C)CC1	4143.0	Standard non polar	33892256
Lucitanib,3TMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N([Si](C)(C)C)[Si](C)(C)C)CC1	5000.9	Standard polar	33892256
Lucitanib,1TBDMS,isomer #1	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N[Si](C)(C)C(C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4371.3	Semi standard non polar	33892256
Lucitanib,1TBDMS,isomer #1	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N[Si](C)(C)C(C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4303.2	Standard non polar	33892256
Lucitanib,1TBDMS,isomer #1	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N[Si](C)(C)C(C)(C)C)CC5)=C(OC)C=C34)=CC=C12	5463.8	Standard polar	33892256
Lucitanib,1TBDMS,isomer #2	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N)CC1	4330.7	Semi standard non polar	33892256
Lucitanib,1TBDMS,isomer #2	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N)CC1	4143.6	Standard non polar	33892256
Lucitanib,1TBDMS,isomer #2	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N)CC1	5568.0	Standard polar	33892256
Lucitanib,2TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N[Si](C)(C)C(C)(C)C)CC1	4513.7	Semi standard non polar	33892256
Lucitanib,2TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N[Si](C)(C)C(C)(C)C)CC1	4387.6	Standard non polar	33892256
Lucitanib,2TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N[Si](C)(C)C(C)(C)C)CC1	5099.6	Standard polar	33892256
Lucitanib,2TBDMS,isomer #2	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4677.2	Semi standard non polar	33892256
Lucitanib,2TBDMS,isomer #2	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC5)=C(OC)C=C34)=CC=C12	4517.9	Standard non polar	33892256
Lucitanib,2TBDMS,isomer #2	CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC5)=C(OC)C=C34)=CC=C12	5201.0	Standard polar	33892256
Lucitanib,3TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	4821.9	Semi standard non polar	33892256
Lucitanib,3TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	4528.9	Standard non polar	33892256
Lucitanib,3TBDMS,isomer #1	COC1=CC2=C(OC3=CC=C4C(C(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=CC4=C3)C=CN=C2C=C1OCC1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	4955.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucitanib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9112200000-77db1094e8931209f0dc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucitanib 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 - Lucitanib 10V, Positive-QTOF	splash10-0006-1001900000-5933076fd73f4b481d4e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 20V, Positive-QTOF	splash10-05fu-9323600000-9190f96785f9a724c552	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 40V, Positive-QTOF	splash10-0umi-9804000000-ad7e7513166972f92790	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 10V, Negative-QTOF	splash10-0006-0011900000-7f8df8ecccd5600ff3e9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 20V, Negative-QTOF	splash10-0596-2026900000-c4821c15eb56659cb8ab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 40V, Negative-QTOF	splash10-0k96-6689000000-e32a4350d69bac2de3f2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 10V, Positive-QTOF	splash10-0006-0003900000-8dbae27a681f93a93a7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 20V, Positive-QTOF	splash10-01vn-0009500000-2f221397418bca7020c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 40V, Positive-QTOF	splash10-014i-1209100000-ddb95fd561abbd0bcce4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 10V, Negative-QTOF	splash10-0006-0001900000-baac7c12174f16669f7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 20V, Negative-QTOF	splash10-02fx-0009300000-30f64acdf515a66b6723	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucitanib 40V, Negative-QTOF	splash10-0006-2309200000-855b7f6e1b0740d036c3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11845

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28189586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lucitanib

METLIN ID

Not Available

PubChem Compound

25031915

PDB ID

Not Available

ChEBI ID

65209

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lucitanib (HMDB0254194)

MOL for HMDB0254194 (Lucitanib)

3D MOL for HMDB0254194 (Lucitanib)

3D SDF for HMDB0254194 (Lucitanib)

3D-SDF for HMDB0254194 (Lucitanib)

PDB for HMDB0254194 (Lucitanib)

3D PDB for HMDB0254194 (Lucitanib)

SMILES for HMDB0254194 (Lucitanib)

INCHI for HMDB0254194 (Lucitanib)

Structure for HMDB0254194 (Lucitanib)

3D Structure for HMDB0254194 (Lucitanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra