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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:53:20 UTC

Update Date

2021-09-24 19:53:20 UTC

HMDB ID

HMDB0304847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tivozanib

Description

Tivozanib belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on Tivozanib.

Structure

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


  Mrv0541 05101412582D          

 32 35  0  0  0  0            999 V2000
   -1.9605    5.2370    0.0000 C   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
    5.0013   -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
    0.0000    2.4750    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
   -2.1904    3.7849    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
    2.8579    0.0000    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
   -2.4454    4.5695    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
    2.1434   -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
   -0.7145    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
    1.4289    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    3.3000    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    0.8250    0.0000 Cl  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
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24  7  2  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  4  0  0  0
 25 22  2  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  4  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 12  1  0  0  0  0
 32 27  1  0  0  0  0
M  END

HMDB0304847
     RDKit          3D
Tivozanib
 51 54  0  0  0  0  0  0  0  0999 V2000
   -8.5609    0.9013    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    0.5585   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328    0.4326   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    0.6415    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.5269    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.7418    2.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.6303    2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.2895    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.0687    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.2771   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.3981   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.6709   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.5013    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -0.7197    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -0.7923    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -0.5095    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.0902    2.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -0.6256    2.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.2894    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    0.2383   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044    0.4464   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    1.0146   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926    0.0571    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -0.3870    1.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -1.7718    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -3.3269    1.0377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.6048    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.1842    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.0324   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    0.0905   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -0.1176   -2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.4684   -3.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5773    0.6529   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5249    1.9891    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664    0.3917    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    0.9156    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.7941    3.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    0.1857    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.6195   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    1.3521   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.7749    3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.4671   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286    1.7193   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438    1.4345   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    0.1454   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -0.7485    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.4445    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.2980   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.4392   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -1.3222   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.7312   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
  9 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 28  5  1  0
 27 11  1  0
 24 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 29 48  1  0
 32 49  1  0
 32 50  1  0
 32 51  1  0
M  END


  Mrv0541 05101412582D          

 32 35  0  0  0  0            999 V2000
   -1.9605    5.2370    0.0000 C   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
    5.0013   -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
    0.0000    2.4750    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
   -2.1904    3.7849    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
    2.8579    0.0000    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
   -2.4454    4.5695    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
    2.1434   -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
   -0.7145    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
    1.4289    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    3.3000    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    0.8250    0.0000 Cl  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
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24  7  2  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  4  0  0  0
 25 22  2  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  4  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 12  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304847

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(OC3=CC(Cl)=C(C=C3)N=C(O)N=C3NOC(C)=C3)=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)

> <INCHI_KEY>
SPMVMDHWKHCIDT-UHFFFAOYSA-N

> <FORMULA>
C22H19ClN4O5

> <MOLECULAR_WEIGHT>
454.863

> <EXACT_MASS>
454.104397445

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7235159515827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-ylidene)carbamimidic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.7796934620334053

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.378414003415372

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.607449466364247

> <JCHEM_PKA_STRONGEST_BASIC>
5.744465527544569

> <JCHEM_POLAR_SURFACE_AREA>
106.79000000000002

> <JCHEM_REFRACTIVITY>
130.9141

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2H-1,2-oxazol-3-ylidene)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304847
     RDKit          3D
Tivozanib
 51 54  0  0  0  0  0  0  0  0999 V2000
   -8.5609    0.9013    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    0.5585   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328    0.4326   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    0.6415    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.5269    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.7418    2.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.6303    2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.2895    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.0687    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.2771   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.3981   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.6709   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.5013    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -0.7197    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -0.7923    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -0.5095    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.0902    2.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -0.6256    2.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.2894    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    0.2383   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044    0.4464   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    1.0146   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926    0.0571    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -0.3870    1.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -1.7718    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -3.3269    1.0377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.6048    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.1842    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.0324   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    0.0905   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -0.1176   -2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.4684   -3.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5773    0.6529   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5249    1.9891    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664    0.3917    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    0.9156    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.7941    3.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    0.1857    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.6195   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    1.3521   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.7749    3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.4671   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286    1.7193   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438    1.4345   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    0.1454   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -0.7485    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.4445    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.2980   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.4392   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -1.3222   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.7312   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
  9 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 28  5  1  0
 27 11  1  0
 24 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 29 48  1  0
 32 49  1  0
 32 50  1  0
 32 51  1  0
M  END

HEADER    PROTEIN                                 10-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4    5   13                                                       
CONECT    5    4   16                                                       
CONECT    6    7   18                                                       
CONECT    7    6   24                                                       
CONECT    8   12   21                                                       
CONECT    9   13   15                                                       
CONECT   10   14   19                                                       
CONECT   11   17   20                                                       
CONECT   12    1    8   32                                                  
CONECT   13    4    9   31                                                  
CONECT   14   10   17   18                                                  
CONECT   15    9   16   23                                                  
CONECT   16    5   15   25                                                  
CONECT   17   11   14   24                                                  
CONECT   18    6   14   31                                                  
CONECT   19   10   20   29                                                  
CONECT   20   11   19   30                                                  
CONECT   21    8   26   27                                                  
CONECT   22   25   26   28                                                  
CONECT   23   15                                                            
CONECT   24    7   17                                                       
CONECT   25   16   22                                                       
CONECT   26   21   22                                                       
CONECT   27   21   32                                                       
CONECT   28   22                                                            
CONECT   29    2   19                                                       
CONECT   30    3   20                                                       
CONECT   31   13   18                                                       
CONECT   32   12   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304847
HETATM    1  C1  UNL     1      -8.561   0.901   0.095  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.590   0.558  -0.850  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.233   0.433  -0.533  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.762   0.641   0.746  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.432   0.527   1.097  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.010   0.742   2.372  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.716   0.630   2.714  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.784   0.289   1.754  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.205   0.069   0.452  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.332  -0.277  -0.570  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.012  -0.398  -0.240  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.889   0.671  -0.311  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.221   0.501   0.029  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.725  -0.720   0.445  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.098  -0.792   0.769  1.00  0.00           N  
HETATM   16  C12 UNL     1       4.601  -0.509   1.898  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.779  -0.090   2.929  1.00  0.00           O  
HETATM   18  N3  UNL     1       5.998  -0.626   2.090  1.00  0.00           N  
HETATM   19  C13 UNL     1       6.877  -0.289   1.237  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.669   0.238  -0.006  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.904   0.446  -0.575  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.133   1.015  -1.941  1.00  0.00           C  
HETATM   23  O4  UNL     1       8.793   0.057   0.297  1.00  0.00           O  
HETATM   24  N4  UNL     1       8.201  -0.387   1.389  1.00  0.00           N  
HETATM   25  C17 UNL     1       1.859  -1.772   0.514  1.00  0.00           C  
HETATM   26 CL1  UNL     1       2.473  -3.327   1.038  1.00  0.00          CL  
HETATM   27  C18 UNL     1       0.534  -1.605   0.177  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.542   0.184   0.101  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.979  -0.032  -1.192  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.324   0.090  -1.515  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.808  -0.118  -2.799  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.863  -0.468  -3.797  1.00  0.00           C  
HETATM   33  H1  UNL     1      -9.577   0.653  -0.268  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.525   1.989   0.257  1.00  0.00           H  
HETATM   35  H3  UNL     1      -8.366   0.392   1.083  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.454   0.916   1.556  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.350   0.794   3.715  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.739   0.186   1.965  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.483   1.620  -0.637  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.890   1.352  -0.034  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.281  -0.775   3.499  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.736   0.467  -0.493  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.329   1.719  -2.207  1.00  0.00           H  
HETATM   44  H12 UNL     1       9.144   1.435  -2.021  1.00  0.00           H  
HETATM   45  H13 UNL     1       8.032   0.145  -2.647  1.00  0.00           H  
HETATM   46  H14 UNL     1       8.742  -0.749   2.217  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.153  -2.445   0.232  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.268  -0.298  -1.950  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.211   0.439  -3.923  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.284  -1.322  -3.396  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.332  -0.731  -4.760  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   36
CONECT    5    6    6   28
CONECT    6    7
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   28   28
CONECT   10   11
CONECT   11   12   12   27
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   25
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   41
CONECT   18   19   19
CONECT   19   20   24
CONECT   20   21   21   42
CONECT   21   22   23
CONECT   22   43   44   45
CONECT   23   24
CONECT   24   46
CONECT   25   26   27   27
CONECT   27   47
CONECT   28   29
CONECT   29   30   30   48
CONECT   30   31
CONECT   31   32
CONECT   32   49   50   51
END

HMDB0304847
     RDKit          3D
Tivozanib
 51 54  0  0  0  0  0  0  0  0999 V2000
   -8.5609    0.9013    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    0.5585   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328    0.4326   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    0.6415    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.5269    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.7418    2.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    0.6303    2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.2895    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.0687    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.2771   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.3981   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.6709   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.5013    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -0.7197    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -0.7923    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -0.5095    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.0902    2.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -0.6256    2.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.2894    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    0.2383   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044    0.4464   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    1.0146   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926    0.0571    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -0.3870    1.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -1.7718    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -3.3269    1.0377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.6048    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.1842    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.0324   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    0.0905   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -0.1176   -2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.4684   -3.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5773    0.6529   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5249    1.9891    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664    0.3917    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    0.9156    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.7941    3.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    0.1857    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.6195   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    1.3521   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.7749    3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.4671   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286    1.7193   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438    1.4345   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    0.1454   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -0.7485    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.4445    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.2980   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.4392   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -1.3222   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.7312   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
  9 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 28  5  1  0
 27 11  1  0
 24 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 29 48  1  0
 32 49  1  0
 32 50  1  0
 32 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
KRN-951Tivozanib	ChEMBL
ASP-4130kil-8951kil8951	ChEMBL
AV951 CPD	MeSH
KRN 951	MeSH
KRN-951	MeSH
N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-ylidene)carbamimidate	Generator

Chemical Formula

C₂₂H₁₉ClN₄O₅

Average Molecular Weight

454.863

Monoisotopic Molecular Weight

454.104397445

IUPAC Name

N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-ylidene)carbamimidic acid

Traditional Name

N'-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N-(5-methyl-2H-1,2-oxazol-3-ylidene)carbamimidic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(OC3=CC(Cl)=C(C=C3)N=C(O)N=C3NOC(C)=C3)=CC=NC2=C1

InChI Identifier

InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)

InChI Key

SPMVMDHWKHCIDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
N-phenylurea
Quinoline
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Pyridine
Monocyclic benzene moiety
Benzenoid
Imidolactam
Isoxazole
Heteroaromatic compound
Azole
Carbonic acid derivative
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	3.78	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	5.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.91 m³·mol⁻¹	ChemAxon
Polarizability	45.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	205.839	32859911
AllCCS	[M+H-H2O]+	203.466	32859911
AllCCS	[M+Na]+	208.644	32859911
AllCCS	[M+NH4]+	208.021	32859911
AllCCS	[M-H]-	196.938	32859911
AllCCS	[M+Na-2H]-	196.407	32859911
AllCCS	[M+HCOO]-	195.985	32859911
DeepCCS	[M+H]+	208.174	30932474
DeepCCS	[M-H]-	205.817	30932474
DeepCCS	[M-2H]-	238.702	30932474
DeepCCS	[M+Na]+	214.268	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tivozanib,2TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1OC	3855.3	Semi standard non polar	33892256
Tivozanib,2TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1OC	3597.5	Standard non polar	33892256
Tivozanib,2TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1OC	5448.4	Standard polar	33892256
Tivozanib,2TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1OC	4193.3	Semi standard non polar	33892256
Tivozanib,2TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1OC	3897.4	Standard non polar	33892256
Tivozanib,2TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N=C(N=C4C=C(C)ON4[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1OC	5295.8	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 - Tivozanib 10V, Positive-QTOF	splash10-052b-9001600000-a23ad45fa0443565e676	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 20V, Positive-QTOF	splash10-0002-9000000000-2adb67ce383e93b8bebb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 40V, Positive-QTOF	splash10-014i-9001000000-5a0364422c4a04aab809	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 10V, Negative-QTOF	splash10-0f6t-9004600000-efa9c7150b362fde2abe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 20V, Negative-QTOF	splash10-002b-8209400000-9ac0a95d664acc88716e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 40V, Negative-QTOF	splash10-000i-6943000000-4eb550062a2a1a637459	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 10V, Positive-QTOF	splash10-0a4i-0000900000-96b03e41a635a9f047ed	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 20V, Positive-QTOF	splash10-0002-9002000000-909e645005ac3bae0224	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 40V, Positive-QTOF	splash10-00ou-9005000000-af0368e2bcbd2dc76e1a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 10V, Negative-QTOF	splash10-000j-6001900000-4851bd3ea6007d417417	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 20V, Negative-QTOF	splash10-0002-9006200000-df3ad277d4daee28ff8a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tivozanib 40V, Negative-QTOF	splash10-001i-9000000000-136f8e3be9e531fb28aa	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

DB11800

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8087481

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 Tivozanib (HMDB0304847)

MOL for HMDB0304847 (Tivozanib)

3D MOL for HMDB0304847 (Tivozanib)

3D SDF for HMDB0304847 (Tivozanib)

3D-SDF for HMDB0304847 (Tivozanib)

PDB for HMDB0304847 (Tivozanib)

3D PDB for HMDB0304847 (Tivozanib)

SMILES for HMDB0304847 (Tivozanib)

INCHI for HMDB0304847 (Tivozanib)

Structure for HMDB0304847 (Tivozanib)

3D Structure for HMDB0304847 (Tivozanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra