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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015547

Secondary Accession Numbers

HMDB15547

Metabolite Identification

Common Name

Deferasirox

Description

Deferasirox, also known as ICL 670 or exjade, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Deferasirox is a drug which is used for the treatment of chronic iron overload due to blood transfusions (transfusional hemosiderosis) in patients 2 years of age and older. Based on a literature review a significant number of articles have been published on Deferasirox.

Structure

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

 
  Mrv0541 02231215352D          
 
 28 31  0  0  0  0            999 V2000
    5.2800   -8.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -9.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -8.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -8.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -7.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -7.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694   -9.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -9.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -9.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464  -10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654  -10.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898  -10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -5.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -5.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -7.1253    0.0000 O   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  1  0  0  0  0
  1  5  2  0  0  0  0
  4  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0015547
     RDKit          3D
Deferasirox
 43 46  0  0  0  0  0  0  0  0999 V2000
    6.4274    1.2453    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    1.3832   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.7934   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.1090   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.2562   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.0146   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.5946   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.3626   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.3502    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.8259    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    1.4837    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.7178    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891    1.2899    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    2.6484    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    3.4335    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    2.8434    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    3.7280    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.4951    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -0.8031   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -2.1871   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -2.5043   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -3.8240   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -4.8624   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -4.5867   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -3.2535    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -3.0754    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    0.4407    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.6933    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.9212   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    1.5850   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    1.1503   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -0.3661    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842    0.6666    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    3.0775    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    4.4920    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    3.5092    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -1.7041   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -3.9983   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -5.8804   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -5.3777    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -2.3920    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.1188    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    0.5756    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 19  8  1  0
 25 20  1  0
 16 11  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END

 
  Mrv0541 02231215352D          
 
 28 31  0  0  0  0            999 V2000
    5.2800   -8.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -9.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -8.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -8.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -7.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -7.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694   -9.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -9.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -9.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464  -10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654  -10.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898  -10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -5.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -5.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -7.1253    0.0000 O   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  1  0  0  0  0
  1  5  2  0  0  0  0
  4  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015547

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)

> <INCHI_KEY>
BOFQWVMAQOTZIW-UHFFFAOYSA-N

> <FORMULA>
C21H15N3O4

> <MOLECULAR_WEIGHT>
373.3615

> <EXACT_MASS>
373.106255983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5160719334766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.744616195333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.409876110207017

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.548632270003958

> <JCHEM_PKA_STRONGEST_BASIC>
0.18913719084658243

> <JCHEM_POLAR_SURFACE_AREA>
108.47000000000001

> <JCHEM_REFRACTIVITY>
125.3245

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deferasirox

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015547
     RDKit          3D
Deferasirox
 43 46  0  0  0  0  0  0  0  0999 V2000
    6.4274    1.2453    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    1.3832   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.7934   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.1090   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.2562   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.0146   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.5946   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.3626   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.3502    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.8259    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    1.4837    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.7178    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891    1.2899    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    2.6484    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    3.4335    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    2.8434    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    3.7280    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.4951    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -0.8031   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -2.1871   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -2.5043   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -3.8240   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -4.8624   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -4.5867   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -3.2535    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -3.0754    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    0.4407    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.6933    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.9212   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    1.5850   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    1.1503   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -0.3661    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842    0.6666    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    3.0775    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    4.4920    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    3.5092    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -1.7041   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -3.9983   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -5.8804   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -5.3777    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -2.3920    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.1188    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    0.5756    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 19  8  1  0
 25 20  1  0
 16 11  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       9.856 -15.323   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.856 -16.863   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      11.321 -17.339   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      12.226 -16.093   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.321 -14.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.766 -16.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.540 -17.434   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.080 -17.434   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.850 -16.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.076 -14.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.536 -14.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.403 -16.101   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.176 -14.761   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      19.170 -17.429   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.522 -17.633   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.207 -16.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.873 -17.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.873 -19.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.188 -19.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.522 -19.173   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.874 -19.954   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.321 -13.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.647 -12.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.647 -11.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.313 -10.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.987 -10.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.987 -12.537   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.665 -13.301   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1   22                                                  
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22    5   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0015547
HETATM    1  O1  UNL     1       6.427   1.245   0.966  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.747   1.383  -0.063  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.328   1.793  -1.235  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.329   1.109  -0.025  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.553   1.256  -1.160  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.215   1.015  -1.191  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.575   0.595  -0.023  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.176   0.363  -0.002  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.750   1.350   0.106  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.973   0.826   0.117  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.288   1.484   0.215  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.431   0.718   0.208  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.689   1.290   0.298  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.822   2.648   0.397  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.695   3.434   0.406  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.420   2.843   0.314  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.366   3.728   0.333  1.00  0.00           O  
HETATM   18  N3  UNL     1      -1.790  -0.495   0.013  1.00  0.00           N  
HETATM   19  C13 UNL     1      -0.460  -0.803  -0.062  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.031  -2.187  -0.164  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.337  -2.504  -0.435  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.802  -3.824  -0.505  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.942  -4.862  -0.299  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.360  -4.587  -0.028  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.835  -3.254   0.044  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.152  -3.075   0.321  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.346   0.441   1.133  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.689   0.693   1.126  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.301   1.921  -1.401  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.075   1.585  -2.059  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.668   1.150  -2.115  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.414  -0.366   0.133  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.584   0.667   0.290  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.815   3.078   0.466  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.811   4.492   0.484  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.414   3.509   0.280  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.035  -1.704  -0.616  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.844  -3.998  -0.723  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.344  -5.880  -0.363  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.075  -5.378   0.141  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.789  -2.392   0.446  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.869   0.119   2.038  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.300   0.576   2.026  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5   28
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   27
CONECT    8    9   19
CONECT    9   10   10
CONECT   10   11   18
CONECT   11   12   12   16
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17
CONECT   17   36
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   37
CONECT   22   23   23   38
CONECT   23   24   39
CONECT   24   25   25   40
CONECT   25   26
CONECT   26   41
CONECT   27   28   28   42
CONECT   28   43
END

HMDB0015547
     RDKit          3D
Deferasirox
 43 46  0  0  0  0  0  0  0  0999 V2000
    6.4274    1.2453    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    1.3832   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.7934   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.1090   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.2562   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.0146   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.5946   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.3626   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.3502    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.8259    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    1.4837    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.7178    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891    1.2899    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222    2.6484    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    3.4335    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    2.8434    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    3.7280    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.4951    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -0.8031   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -2.1871   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -2.5043   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -3.8240   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -4.8624   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -4.5867   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -3.2535    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -3.0754    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    0.4407    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.6933    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.9212   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    1.5850   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    1.1503   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141   -0.3661    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842    0.6666    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    3.0775    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    4.4920    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    3.5092    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -1.7041   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -3.9983   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -5.8804   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -5.3777    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -2.3920    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.1188    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    0.5756    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 19  8  1  0
 25 20  1  0
 16 11  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deferasiroxum	ChEBI
Exjade	ChEBI
ICL 670	ChEBI
ICL 670a	ChEBI
Jadenu	Kegg
4-(3,5-Bis-(2-hydroxyphenyl)-(1,2,4)-triazol-1-yl)benzoic acid	HMDB
ICL-670	HMDB
ICL-670a	HMDB
ICL670a	HMDB

Chemical Formula

C₂₁H₁₅N₃O₄

Average Molecular Weight

373.3615

Monoisotopic Molecular Weight

373.106255983

IUPAC Name

4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid

Traditional Name

deferasirox

CAS Registry Number

201530-41-8

SMILES

OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)

InChI Key

BOFQWVMAQOTZIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:49005 )
phenols (CHEBI:49005 )
benzoic acids (CHEBI:49005 )
triazoles (CHEBI:49005 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015547)

Source

Exogenous

Exogenous (HMDB: HMDB0015547)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	116 - 117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.034 g/L	Not Available
LogP	3.52	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	4.01	ALOGPS
logP	4.74	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	0.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.32 m³·mol⁻¹	ChemAxon
Polarizability	38.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.812	31661259
DarkChem	[M-H]-	184.991	31661259
DeepCCS	[M+H]+	177.764	30932474
DeepCCS	[M-H]-	175.406	30932474
DeepCCS	[M-2H]-	209.474	30932474
DeepCCS	[M+Na]+	184.592	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deferasirox	OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O	5074.4	Standard polar	33892256
Deferasirox	OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O	3092.8	Standard non polar	33892256
Deferasirox	OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O	3485.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deferasirox,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O)N=C2C2=CC=CC=C2O)C=C1	3718.9	Semi standard non polar	33892256
Deferasirox,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C2=CC=CC=C2O)=NN1C1=CC=C(C(=O)O)C=C1	3729.2	Semi standard non polar	33892256
Deferasirox,1TMS,isomer #3	C[Si](C)(C)OC1=CC=CC=C1C1=NN(C2=CC=C(C(=O)O)C=C2)C(C2=CC=CC=C2O)=N1	3721.4	Semi standard non polar	33892256
Deferasirox,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O[Si](C)(C)C)N=C2C2=CC=CC=C2O)C=C1	3636.6	Semi standard non polar	33892256
Deferasirox,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O)N=C2C2=CC=CC=C2O[Si](C)(C)C)C=C1	3652.5	Semi standard non polar	33892256
Deferasirox,2TMS,isomer #3	C[Si](C)(C)OC1=CC=CC=C1C1=NN(C2=CC=C(C(=O)O)C=C2)C(C2=CC=CC=C2O[Si](C)(C)C)=N1	3678.1	Semi standard non polar	33892256
Deferasirox,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O[Si](C)(C)C)N=C2C2=CC=CC=C2O[Si](C)(C)C)C=C1	3630.0	Semi standard non polar	33892256
Deferasirox,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O)N=C2C2=CC=CC=C2O)C=C1	3932.8	Semi standard non polar	33892256
Deferasirox,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NC(C2=CC=CC=C2O)=NN1C1=CC=C(C(=O)O)C=C1	3968.5	Semi standard non polar	33892256
Deferasirox,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NN(C2=CC=C(C(=O)O)C=C2)C(C2=CC=CC=C2O)=N1	3952.4	Semi standard non polar	33892256
Deferasirox,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)N=C2C2=CC=CC=C2O)C=C1	4039.8	Semi standard non polar	33892256
Deferasirox,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O)N=C2C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C=C1	4051.1	Semi standard non polar	33892256
Deferasirox,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NN(C2=CC=C(C(=O)O)C=C2)C(C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)=N1	4105.3	Semi standard non polar	33892256
Deferasirox,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N2N=C(C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)N=C2C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C=C1	4168.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deferasirox GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0249000000-473668bbd6515066ea8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deferasirox GC-MS (3 TMS) - 70eV, Positive	splash10-0fk9-3203190000-0e9d49d98b2b8de164cb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deferasirox 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , negative-QTOF	splash10-00fr-0009000000-e67e7fa4d17d7f182c35	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , negative-QTOF	splash10-004i-0109000000-f5f73c7f47b72dfe17b4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , negative-QTOF	splash10-0v0r-0964000000-dc562f553f7e4c323be0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , negative-QTOF	splash10-0gb9-0940000000-b177b6270b3dbb4ef645	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , negative-QTOF	splash10-014i-0910000000-bbc4de8399359b50ab8d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , negative-QTOF	splash10-014i-0900000000-639f8a3ca67f3974334e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , positive-QTOF	splash10-00di-0009000000-975b5b37a916fce72ae0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , positive-QTOF	splash10-00di-0009000000-bb3998f3d2229ff0647e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , positive-QTOF	splash10-00di-0119000000-e52c7bac508e519d7425	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , positive-QTOF	splash10-0awc-2920000000-f025e2ec3e1b9ab199ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox LC-ESI-QFT , positive-QTOF	splash10-067i-4910000000-7092f8c0bcfae9c71d91	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox , positive-QTOF	splash10-00di-0119000000-080e3290dbc4b90d8e2d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox 15V, Positive-QTOF	splash10-00di-0009000000-975b5b37a916fce72ae0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox 75V, Positive-QTOF	splash10-0awc-3920000000-d3ec2b3145148aed88ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox 45V, Positive-QTOF	splash10-00di-0109000000-e62b3b51001c76db3b80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox 45V, Negative-QTOF	splash10-0v0r-0964000000-3e343ab55c8e41ca7f0f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox 60V, Negative-QTOF	splash10-0gb9-0940000000-56cb21cde6472d904e80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox 30V, Negative-QTOF	splash10-004i-0009000000-a5e8bc68cd181dffd68b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferasirox 15V, Negative-QTOF	splash10-00fr-0009000000-3035826e1dce820609c7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferasirox 10V, Positive-QTOF	splash10-0ab9-0009000000-2c7a9307fa3d2088cc28	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferasirox 20V, Positive-QTOF	splash10-0a6r-0009000000-7505e3377939d3370466	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferasirox 40V, Positive-QTOF	splash10-0iki-4498000000-9da160ec5bd7e48629ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferasirox 10V, Negative-QTOF	splash10-00di-0009000000-4618f43b17922ce02a6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferasirox 20V, Negative-QTOF	splash10-00b9-0029000000-31b988ad2f12e767cf0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferasirox 40V, Negative-QTOF	splash10-00di-3392000000-5e2ebcd60418ff652fe6	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01609	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01609	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01609

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10770206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Deferasirox

METLIN ID

Not Available

PubChem Compound

214348

PDB ID

Not Available

ChEBI ID

49005

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

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Skerjanec A, Wang J, Maren K, Rojkjaer L: Investigation of the pharmacokinetic interactions of deferasirox, a once-daily oral iron chelator, with midazolam, rifampin, and repaglinide in healthy volunteers. J Clin Pharmacol. 2010 Feb;50(2):205-13. doi: 10.1177/0091270009340418. Epub 2009 Nov 25. [PubMed:19940232 ]

Showing metabocard for Deferasirox (HMDB0015547)

MOL for HMDB0015547 (Deferasirox)

3D MOL for HMDB0015547 (Deferasirox)

3D SDF for HMDB0015547 (Deferasirox)

3D-SDF for HMDB0015547 (Deferasirox)

PDB for HMDB0015547 (Deferasirox)

3D PDB for HMDB0015547 (Deferasirox)

SMILES for HMDB0015547 (Deferasirox)

INCHI for HMDB0015547 (Deferasirox)

Structure for HMDB0015547 (Deferasirox)

3D Structure for HMDB0015547 (Deferasirox)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References