Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:22:13 UTC

Update Date

2021-09-24 20:22:13 UTC

HMDB ID

HMDB0304868

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tucatinib

Description

Tucatinib belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on Tucatinib.

Structure

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

  Mrv1652310201622372D          

 36 41  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    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
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   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
   -2.1434    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
   -3.5724    1.2375    0.0000 N   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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
    2.8579    0.0000    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END

HMDB0304868
     RDKit          3D
Tucatinib
 60 65  0  0  0  0  0  0  0  0999 V2000
    4.2508    2.7674    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    1.4954    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.3933    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    0.2016   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.1618   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7078   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5096   -1.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.3335   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -2.4039   -2.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.6388   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -1.7094   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -0.9094   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.0626   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.7502    0.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    0.7252    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202   -0.2432    1.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433    0.0259    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9457   -1.1724    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7958    0.4282    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048    1.2241    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    1.7080    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.0000   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.7860   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -0.8514   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -0.7189   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.4276    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.6198    0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    0.1703    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456   -1.0967   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -1.4267   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481   -0.5603    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9604   -0.6988    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277    0.4595    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148    1.3037    0.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326    0.6850    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.0691    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    2.5773    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    3.4601    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    3.2024    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    2.2157    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    0.8138    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -2.9743   -3.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -2.3801   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679   -0.9383   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    1.3926    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9890   -1.2199    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -1.0385   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4621   -2.1283    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6664   -0.1818    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246    0.3712    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1408    1.4973    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0713    1.9473    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    0.8868   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.6754    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.7980   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.5822   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -1.8696   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721   -2.4344   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964    0.6449    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    2.0742    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 26  2  1  0
 36 28  2  0
 23  6  1  0
 35 31  1  0
 23 10  1  0
 21 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 36 60  1  0
M  END

  Mrv1652310201622372D          

 36 41  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    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
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   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
   -2.1434    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
   -3.5724    1.2375    0.0000 N   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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
    2.8579    0.0000    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304868

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(NC2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)

> <INCHI_KEY>
SDEAXTCZPQIFQM-UHFFFAOYSA-N

> <FORMULA>
C26H24N8O2

> <MOLECULAR_WEIGHT>
480.532

> <EXACT_MASS>
480.202222045

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.761096962668724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N6-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N4-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazoline-4,6-diamine

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
5.250614880333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.076287402206216

> <JCHEM_PKA_STRONGEST_BASIC>
4.57030144786026

> <JCHEM_POLAR_SURFACE_AREA>
110.85000000000001

> <JCHEM_REFRACTIVITY>
148.3732

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N4-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazoline-4,6-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304868
     RDKit          3D
Tucatinib
 60 65  0  0  0  0  0  0  0  0999 V2000
    4.2508    2.7674    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    1.4954    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.3933    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    0.2016   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.1618   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7078   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5096   -1.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.3335   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -2.4039   -2.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.6388   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -1.7094   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -0.9094   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.0626   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.7502    0.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    0.7252    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202   -0.2432    1.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433    0.0259    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9457   -1.1724    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7958    0.4282    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048    1.2241    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    1.7080    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.0000   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.7860   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -0.8514   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -0.7189   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.4276    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.6198    0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    0.1703    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456   -1.0967   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -1.4267   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481   -0.5603    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9604   -0.6988    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277    0.4595    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148    1.3037    0.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326    0.6850    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.0691    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    2.5773    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    3.4601    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    3.2024    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    2.2157    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    0.8138    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -2.9743   -3.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -2.3801   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679   -0.9383   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    1.3926    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9890   -1.2199    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -1.0385   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4621   -2.1283    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6664   -0.1818    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246    0.3712    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1408    1.4973    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0713    1.9473    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    0.8868   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.6754    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.7980   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.5822   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -1.8696   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721   -2.4344   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964    0.6449    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    2.0742    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 26  2  1  0
 36 28  2  0
 23  6  1  0
 35 31  1  0
 23 10  1  0
 21 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 36 60  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      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -8.133   4.326   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.038   3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -8.133   1.834   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.743  -0.144   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.773  -1.288   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.003  -2.622   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.497  -2.302   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.028  -0.396   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.186  -1.900   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    4   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   19                                                       
CONECT   29   22   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35   36                                             
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   32                                                            
CONECT   36   32                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0304868
HETATM    1  C1  UNL     1       4.251   2.767   0.939  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.623   1.495   0.488  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.271   1.393   0.397  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.655   0.202  -0.027  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.235   0.162  -0.068  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.446  -0.708  -0.925  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.184  -1.510  -1.801  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.448  -2.334  -2.655  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.790  -2.404  -2.681  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.497  -1.639  -1.841  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.896  -1.709  -1.863  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.578  -0.909  -0.985  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.936  -0.063  -0.107  1.00  0.00           C  
HETATM   14  N4  UNL     1      -4.674   0.750   0.788  1.00  0.00           N  
HETATM   15  C11 UNL     1      -6.115   0.725   0.816  1.00  0.00           C  
HETATM   16  N5  UNL     1      -6.820  -0.243   1.284  1.00  0.00           N  
HETATM   17  C12 UNL     1      -8.243   0.026   1.172  1.00  0.00           C  
HETATM   18  C13 UNL     1      -8.946  -1.172   0.611  1.00  0.00           C  
HETATM   19  C14 UNL     1      -8.796   0.428   2.513  1.00  0.00           C  
HETATM   20  C15 UNL     1      -8.305   1.224   0.239  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.981   1.708   0.359  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.549  -0.000  -0.093  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.844  -0.786  -0.957  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.472  -0.851  -0.344  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.860  -0.719  -0.243  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.484   0.428   0.166  1.00  0.00           C  
HETATM   27  O2  UNL     1       5.771   0.620   0.284  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.995   0.170   0.185  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.346  -1.097  -0.224  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.689  -1.427  -0.279  1.00  0.00           C  
HETATM   31  N6  UNL     1       9.648  -0.560   0.051  1.00  0.00           N  
HETATM   32  N7  UNL     1      10.960  -0.699   0.059  1.00  0.00           N  
HETATM   33  C24 UNL     1      11.528   0.460   0.470  1.00  0.00           C  
HETATM   34  N8  UNL     1      10.515   1.304   0.710  1.00  0.00           N  
HETATM   35  C25 UNL     1       9.333   0.685   0.454  1.00  0.00           C  
HETATM   36  C26 UNL     1       8.035   1.069   0.528  1.00  0.00           C  
HETATM   37  H1  UNL     1       5.277   2.577   1.286  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.215   3.460   0.053  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.673   3.202   1.780  1.00  0.00           H  
HETATM   40  H4  UNL     1       1.593   2.216   0.643  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.249   0.814   0.577  1.00  0.00           H  
HETATM   42  H6  UNL     1       0.088  -2.974  -3.356  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.349  -2.380  -2.561  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.668  -0.938  -0.974  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.206   1.393   1.454  1.00  0.00           H  
HETATM   46  H10 UNL     1      -9.989  -1.220   1.003  1.00  0.00           H  
HETATM   47  H11 UNL     1      -8.997  -1.039  -0.499  1.00  0.00           H  
HETATM   48  H12 UNL     1      -8.462  -2.128   0.890  1.00  0.00           H  
HETATM   49  H13 UNL     1      -9.666  -0.182   2.812  1.00  0.00           H  
HETATM   50  H14 UNL     1      -8.025   0.371   3.319  1.00  0.00           H  
HETATM   51  H15 UNL     1      -9.141   1.497   2.494  1.00  0.00           H  
HETATM   52  H16 UNL     1      -9.071   1.947   0.508  1.00  0.00           H  
HETATM   53  H17 UNL     1      -8.411   0.887  -0.829  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.106   0.675   0.613  1.00  0.00           H  
HETATM   55  H19 UNL     1       2.045  -1.798  -0.659  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.429  -1.582  -0.508  1.00  0.00           H  
HETATM   57  H21 UNL     1       6.654  -1.870  -0.511  1.00  0.00           H  
HETATM   58  H22 UNL     1       8.972  -2.434  -0.604  1.00  0.00           H  
HETATM   59  H23 UNL     1      12.596   0.645   0.576  1.00  0.00           H  
HETATM   60  H24 UNL     1       7.808   2.074   0.855  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   26
CONECT    3    4   40
CONECT    4    5   24   24
CONECT    5    6   41
CONECT    6    7    7   23
CONECT    7    8
CONECT    8    9    9   42
CONECT    9   10
CONECT   10   11   11   23
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   22
CONECT   14   15   45
CONECT   15   16   16   21
CONECT   16   17
CONECT   17   18   19   20
CONECT   18   46   47   48
CONECT   19   49   50   51
CONECT   20   21   52   53
CONECT   22   23   23   54
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27
CONECT   27   28
CONECT   28   29   36   36
CONECT   29   30   30   57
CONECT   30   31   58
CONECT   31   32   35
CONECT   32   33   33
CONECT   33   34   59
CONECT   34   35   35
CONECT   35   36
CONECT   36   60
END

HMDB0304868
     RDKit          3D
Tucatinib
 60 65  0  0  0  0  0  0  0  0999 V2000
    4.2508    2.7674    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    1.4954    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.3933    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    0.2016   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.1618   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.7078   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5096   -1.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.3335   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -2.4039   -2.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.6388   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -1.7094   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -0.9094   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.0626   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.7502    0.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    0.7252    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202   -0.2432    1.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433    0.0259    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9457   -1.1724    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7958    0.4282    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048    1.2241    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    1.7080    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.0000   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.7860   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -0.8514   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -0.7189   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.4276    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.6198    0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    0.1703    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456   -1.0967   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -1.4267   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481   -0.5603    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9604   -0.6988    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277    0.4595    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148    1.3037    0.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326    0.6850    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.0691    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    2.5773    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    3.4601    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    3.2024    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    2.2157    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    0.8138    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -2.9743   -3.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -2.3801   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679   -0.9383   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    1.3926    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9890   -1.2199    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -1.0385   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4621   -2.1283    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6664   -0.1818    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246    0.3712    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1408    1.4973    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0713    1.9473    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    0.8868   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.6754    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.7980   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.5822   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -1.8696   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721   -2.4344   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964    0.6449    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    2.0742    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 26  2  1  0
 36 28  2  0
 23  6  1  0
 35 31  1  0
 23 10  1  0
 21 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 36 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄N₈O₂

Average Molecular Weight

480.532

Monoisotopic Molecular Weight

480.202222045

IUPAC Name

N6-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N4-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazoline-4,6-diamine

Traditional Name

N6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N4-(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)quinazoline-4,6-diamine

CAS Registry Number

Not Available

SMILES

CC1=CC(NC2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1

InChI Identifier

InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)

InChI Key

SDEAXTCZPQIFQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Diaryl ether
Triazolopyridine
Phenoxy compound
Phenol ether
Aniline or substituted anilines
Aminopyrimidine
Toluene
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Pyridine
Imidolactam
Azole
1,2,4-triazole
Oxazoline
Heteroaromatic compound
Isourea
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Ether
Oxacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304868)

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	3.87	ALOGPS
logP	5.25	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	17.08	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	148.37 m³·mol⁻¹	ChemAxon
Polarizability	50.76 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.616	32859911
AllCCS	[M+H-H2O]+	216.652	32859911
AllCCS	[M+Na]+	220.924	32859911
AllCCS	[M+NH4]+	220.412	32859911
AllCCS	[M-H]-	205.538	32859911
AllCCS	[M+Na-2H]-	205.194	32859911
AllCCS	[M+HCOO]-	204.977	32859911
DeepCCS	[M-2H]-	238.451	30932474
DeepCCS	[M+Na]+	213.875	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tucatinib,1TMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)[Si](C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4589.5	Semi standard non polar	33892256
Tucatinib,1TMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)[Si](C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4242.0	Standard non polar	33892256
Tucatinib,1TMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)[Si](C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	6788.5	Standard polar	33892256
Tucatinib,1TMS,isomer #2	CC1=CC(NC2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1	4620.4	Semi standard non polar	33892256
Tucatinib,1TMS,isomer #2	CC1=CC(NC2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1	4251.3	Standard non polar	33892256
Tucatinib,1TMS,isomer #2	CC1=CC(NC2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1	6698.3	Standard polar	33892256
Tucatinib,2TMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4328.3	Semi standard non polar	33892256
Tucatinib,2TMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4068.5	Standard non polar	33892256
Tucatinib,2TMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	6129.2	Standard polar	33892256
Tucatinib,1TBDMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4802.5	Semi standard non polar	33892256
Tucatinib,1TBDMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4383.1	Standard non polar	33892256
Tucatinib,1TBDMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(NC4=NC(C)(C)CO4)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	6779.8	Standard polar	33892256
Tucatinib,1TBDMS,isomer #2	CC1=CC(NC2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C(C)(C)C)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1	4834.5	Semi standard non polar	33892256
Tucatinib,1TBDMS,isomer #2	CC1=CC(NC2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C(C)(C)C)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1	4400.6	Standard non polar	33892256
Tucatinib,1TBDMS,isomer #2	CC1=CC(NC2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C(C)(C)C)C=C23)=CC=C1OC1=CC2=NC=NN2C=C1	6616.8	Standard polar	33892256
Tucatinib,2TBDMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4742.2	Semi standard non polar	33892256
Tucatinib,2TBDMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	4222.7	Standard non polar	33892256
Tucatinib,2TBDMS,isomer #1	CC1=CC(N(C2=NC=NC3=CC=C(N(C4=NC(C)(C)CO4)[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1OC1=CC2=NC=NN2C=C1	6051.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 10V, Negative-QTOF	splash10-004i-3000900000-e5e53eeccb5c2b3d7bf2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 20V, Negative-QTOF	splash10-0ugi-1006900000-d99f32775e746683157d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 40V, Negative-QTOF	splash10-0lz0-4449100000-0c4c4c51ae3e115ab2a1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 10V, Negative-QTOF	splash10-004i-0000900000-e6093fd8937bff4930a6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 20V, Negative-QTOF	splash10-0f92-0000900000-37d97619af5ec26c8198	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 40V, Negative-QTOF	splash10-003r-2303900000-88ba250670c9afc127fc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 10V, Positive-QTOF	splash10-001i-0001900000-f91f39a05127e77db7e1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 20V, Positive-QTOF	splash10-001i-0019300000-a159901861c40bc035a4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 40V, Positive-QTOF	splash10-00di-4496100000-1339fa3fc1db2838e4a4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 10V, Positive-QTOF	splash10-001i-0001900000-97b2a5ee848fa492a717	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 20V, Positive-QTOF	splash10-001r-0000900000-0ad12097847d65b92723	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tucatinib 40V, Positive-QTOF	splash10-0udr-1001900000-32eaf6ae86dc17f7966d	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11652

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34995558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tucatinib (HMDB0304868)

MOL for HMDB0304868 (Tucatinib)

3D MOL for HMDB0304868 (Tucatinib)

3D SDF for HMDB0304868 (Tucatinib)

3D-SDF for HMDB0304868 (Tucatinib)

PDB for HMDB0304868 (Tucatinib)

3D PDB for HMDB0304868 (Tucatinib)

SMILES for HMDB0304868 (Tucatinib)

INCHI for HMDB0304868 (Tucatinib)

Structure for HMDB0304868 (Tucatinib)

3D Structure for HMDB0304868 (Tucatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra