Hmdb loader

Showing metabocard for Voxelotor (HMDB0304877)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 20:38:23 UTC
Update Date2021-09-24 20:38:23 UTC
HMDB IDHMDB0304877
Secondary Accession NumbersNone
Metabolite Identification
Common NameVoxelotor
Description2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Based on a literature review very few articles have been published on 2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304877 (Voxelotor)


  Mrv1652309242122392D          

 25 27  0  0  0  0            999 V2000
    0.1067   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -5.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -5.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 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
  9 25  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304877 (Voxelotor)

HMDB0304877
     RDKit          3D
Voxelotor
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.3242   -0.2659    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.8798   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    2.1392    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.9280   -0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    2.0888   -1.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.9673   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.6985   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.0887   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.2952   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -2.1993   -0.7589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.4883   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -3.9116    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.0441    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.6808    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.7455    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.5695    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    0.1290    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    0.6176    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.3172    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5419    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    1.0676   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861    1.3075   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.3674   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.0355   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    0.4719   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.0963    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.0150   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.6804    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.0636   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    2.9468    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    2.3928    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    1.8410    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.6598   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.2554   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -4.2263   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -4.9918    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -3.3760    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.2488    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.1625    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.4436    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    1.6664    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    2.0716    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    1.8405   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.5202   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8  4  1  0
 14  9  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
M  END
Download

3D SDF for HMDB0304877 (Voxelotor)


  Mrv1652309242122392D          

 25 27  0  0  0  0            999 V2000
    0.1067   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -5.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -5.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 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
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304877

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3

> <INCHI_KEY>
FWCVZAQENIZVMY-UHFFFAOYSA-N

> <FORMULA>
C19H19N3O3

> <MOLECULAR_WEIGHT>
337.379

> <EXACT_MASS>
337.142641484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37487115247142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.5356321120000005

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.45989060832339

> <JCHEM_PKA_STRONGEST_BASIC>
3.4503571302723586

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
106.2543

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-{[2-(2-isopropylpyrazol-3-yl)pyridin-3-yl]methoxy}benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304877 (Voxelotor)

HMDB0304877
     RDKit          3D
Voxelotor
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.3242   -0.2659    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.8798   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    2.1392    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.9280   -0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    2.0888   -1.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.9673   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.6985   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.0887   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.2952   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -2.1993   -0.7589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.4883   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -3.9116    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -3.0441    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.6808    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.7455    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.5695    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    0.1290    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    0.6176    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.3172    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5419    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    1.0676   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861    1.3075   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.3674   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.0355   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    0.4719   -2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.0963    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.0150   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.6804    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.0636   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    2.9468    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    2.3928    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    1.8410    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.6598   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.2554   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -4.2263   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -4.9918    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -3.3760    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.2488    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.1625    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.4436    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    1.6664    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    2.0716    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    1.8405   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.5202   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8  4  1  0
 14  9  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
M  END
Download

PDB for HMDB0304877 (Voxelotor)

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0       0.199  -0.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134  -1.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.468  -0.345   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.134  -2.655   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.111  -3.560   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.364  -5.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.904  -5.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.380  -3.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.845  -3.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.989  -4.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.669  -5.621   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.205  -6.097   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.884  -7.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.420  -8.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.100  -9.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.244 -10.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.709 -10.140   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.853 -11.171   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.029  -8.634   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.494  -8.158   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.814  -6.652   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.454  -3.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.774  -2.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.630  -1.102   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.165  -1.578   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    9                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END
Download

3D PDB for HMDB0304877 (Voxelotor)

COMPND    HMDB0304877
HETATM    1  C1  UNL     1       4.324  -0.266   0.623  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.002   0.880  -0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.041   2.139   0.661  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.691   0.928  -0.827  1.00  0.00           N  
HETATM    5  N2  UNL     1       2.330   2.089  -1.429  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.102   1.967  -1.934  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.653   0.698  -1.641  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.717   0.089  -0.937  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.596  -1.295  -0.494  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.512  -2.199  -0.759  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.364  -3.488  -0.474  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.195  -3.912   0.123  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.190  -3.044   0.435  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.392  -1.681   0.119  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.566  -0.746   0.744  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.715  -0.570   0.023  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.812   0.129   0.412  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.970   0.618   1.717  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.130   1.317   2.062  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.121   1.542   1.154  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.965   1.068  -0.129  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.986   1.308  -1.078  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.832   0.367  -0.511  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.646   0.036  -1.904  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.537   0.472  -2.735  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.129   0.096   1.347  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.893  -1.015  -0.001  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.558  -0.680   1.271  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.810   1.064  -0.965  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.492   2.947   0.165  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.097   2.393   0.825  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.545   1.841   1.587  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.501   2.660  -2.475  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.298   0.255  -1.911  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.146  -4.226  -0.718  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.070  -4.992   0.346  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.731  -3.376   0.919  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.039   0.249   0.977  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.838  -1.162   1.764  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.223   0.444   2.441  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.273   1.666   3.085  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.022   2.072   1.451  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.791   1.840  -0.838  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.855  -0.520  -2.261  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    8
CONECT    5    6    6
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15
CONECT   15   16   38   39
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   23   23
CONECT   22   43
CONECT   23   24
CONECT   24   25   25   44
END
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SMILES for HMDB0304877 (Voxelotor)

CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1
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INCHI for HMDB0304877 (Voxelotor)

InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)-3-pyridinyl)methoxy)benzaldehydeMeSH
OxbrytaMeSH
Chemical FormulaC19H19N3O3
Average Molecular Weight337.379
Monoisotopic Molecular Weight337.142641484
IUPAC Name2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde
Traditional Name2-hydroxy-6-{[2-(2-isopropylpyrazol-3-yl)pyridin-3-yl]methoxy}benzaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1
InChI Identifier
InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
InChI KeyFWCVZAQENIZVMY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Pyrazole
  • Vinylogous acid
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.02ALOGPS
logP3.54ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.46ChemAxon
pKa (Strongest Basic)3.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.24 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity106.25 m³·mol⁻¹ChemAxon
Polarizability35.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+181.32632859911
AllCCS[M+H-H2O]+178.10532859911
AllCCS[M+Na]+185.16532859911
AllCCS[M+NH4]+184.30932859911
AllCCS[M-H]-183.56832859911
AllCCS[M+Na-2H]-183.24532859911
AllCCS[M+HCOO]-183.02832859911
DeepCCS[M+H]+179.47630932474
DeepCCS[M-H]-177.11830932474
DeepCCS[M-2H]-210.22630932474
DeepCCS[M+Na]+185.56930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 10V, Positive-QTOFsplash10-0f79-0779000000-28300b37c590db8862612021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 20V, Positive-QTOFsplash10-0pk9-0972000000-aef89ef9d09fcfc9a1202021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 40V, Positive-QTOFsplash10-0gw0-0920000000-486e70cbdc3a27be5c552021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 10V, Negative-QTOFsplash10-000i-0619000000-5ad69eeab82cdac290012021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 20V, Negative-QTOFsplash10-0a4r-1900000000-7b38771f2b88976d0b272021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Voxelotor 40V, Negative-QTOFsplash10-0006-3910000000-3fc6877c22c97efd773f2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID37999268
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available