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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:00:37 UTC

Update Date

2021-09-26 23:02:34 UTC

HMDB ID

HMDB0250863

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daprodustat

Description

Daprodustat belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Daprodustat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Daprodustat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Daprodustat is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310201622392D          

 28 30  0  0  0  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    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
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
   -2.1434   -1.2375    0.0000 O   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
   -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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0250863
     RDKit          3D
Daprodustat
 55 57  0  0  0  0  0  0  0  0999 V2000
   -3.0704    4.2447   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    5.2357   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    6.4793   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    5.0317    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.6598    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    2.9586   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    3.5534   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.5449   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.3147   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.2851   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.0286   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.2493   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.5920    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -0.6257    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.7298    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -2.3339   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.3318   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.9831    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -2.1395    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.5940   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.5603    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.1616    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.4479    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -3.1153    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -2.1797   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -1.7374   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    0.7019   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    1.1651   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    6.7652   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    5.6015   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    5.3990    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    3.1565    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.2021   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.6671   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -1.6005    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.2043    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    0.3737    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797   -0.7883    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -1.3775    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -2.5632    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -2.8615   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -3.1106    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.8774   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.9249   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.5067    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -0.3999    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.8057    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -3.0779    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -2.1023    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -4.1040    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.3255    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -1.3343   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.7226   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -2.5359   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.7733   -1.6803 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 27  8  1  0
 17 12  1  0
 26 21  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
M  END


  Mrv1652310201622392D          

 28 30  0  0  0  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    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
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
   -2.1434   -1.2375    0.0000 O   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
   -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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250863

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)

> <INCHI_KEY>
RUEYEZADQJCKGV-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O6

> <MOLECULAR_WEIGHT>
393.44

> <EXACT_MASS>
393.189985601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.179528700788325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.404245742333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3918761592024618

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.35371730264769097

> <JCHEM_PKA_STRONGEST_BASIC>
-9.093415739566518

> <JCHEM_POLAR_SURFACE_AREA>
124.09000000000002

> <JCHEM_REFRACTIVITY>
96.89179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250863
     RDKit          3D
Daprodustat
 55 57  0  0  0  0  0  0  0  0999 V2000
   -3.0704    4.2447   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    5.2357   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    6.4793   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    5.0317    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.6598    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    2.9586   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    3.5534   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.5449   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.3147   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.2851   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.0286   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.2493   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.5920    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -0.6257    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.7298    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -2.3339   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.3318   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.9831    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -2.1395    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.5940   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.5603    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.1616    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.4479    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -3.1153    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -2.1797   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -1.7374   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    0.7019   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    1.1651   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    6.7652   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    5.6015   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    5.3990    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    3.1565    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.2021   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.6671   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -1.6005    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.2043    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    0.3737    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797   -0.7883    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -1.3775    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -2.5632    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -2.8615   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -3.1106    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.8774   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.9249   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.5067    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -0.3999    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.8057    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -3.0779    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -2.1023    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -4.1040    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.3255    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -1.3343   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.7226   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -2.5359   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.7733   -1.6803 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 27  8  1  0
 17 12  1  0
 26 21  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13    7   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   10   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0250863
HETATM    1  O1  UNL     1      -3.070   4.245  -1.140  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.465   5.236  -0.652  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.027   6.479  -0.745  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.138   5.032   0.020  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.739   3.660   0.004  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.555   2.959  -1.220  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.744   3.553  -2.297  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.144   1.545  -1.244  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.153   1.315  -0.592  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.914   2.285  -0.387  1.00  0.00           O  
HETATM   11  N2  UNL     1       1.597   0.029  -0.174  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.010  -0.249  -0.010  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.354  -0.592   1.428  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.876  -0.626   1.498  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.396  -1.730   0.638  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.377  -2.334  -0.277  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.488  -1.332  -0.947  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.620  -0.983   0.079  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.951  -2.140   0.449  1.00  0.00           O  
HETATM   20  N3  UNL     1      -0.744  -0.594  -0.117  1.00  0.00           N  
HETATM   21  C13 UNL     1      -1.811  -1.560   0.113  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.759  -1.162   1.204  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.509  -2.448   1.588  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.100  -3.115   0.395  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.071  -2.180  -0.774  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.671  -1.737  -1.141  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.145   0.702  -0.533  1.00  0.00           C  
HETATM   28  O6  UNL     1      -2.314   1.165  -0.325  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.575   6.765  -1.548  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.366   5.602  -0.568  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.201   5.399   1.054  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.580   3.157   0.888  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.018   1.202  -2.307  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.584   0.667  -0.257  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.011  -1.600   1.717  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.960   0.204   2.081  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.283   0.374   1.204  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.180  -0.788   2.564  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.305  -1.377   0.104  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.764  -2.563   1.304  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.950  -2.861  -1.095  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.766  -3.111   0.202  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.566  -1.877  -1.286  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.944  -0.925  -1.874  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.348  -2.507   0.418  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.517  -0.400   0.890  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.294  -0.806   2.118  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.788  -3.078   2.136  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.293  -2.102   2.318  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.643  -4.104   0.169  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.170  -3.326   0.618  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.752  -1.334  -0.585  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.478  -2.723  -1.651  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.236  -2.536  -1.777  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.782  -0.773  -1.680  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32
CONECT    6    7    7    8
CONECT    8    9   27   33
CONECT    9   10   10   11
CONECT   11   12   18
CONECT   12   13   17   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   43   44
CONECT   18   19   19   20
CONECT   20   21   27
CONECT   21   22   26   45
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   26   52   53
CONECT   26   54   55
CONECT   27   28   28
END

HMDB0250863
     RDKit          3D
Daprodustat
 55 57  0  0  0  0  0  0  0  0999 V2000
   -3.0704    4.2447   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    5.2357   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    6.4793   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    5.0317    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.6598    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    2.9586   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    3.5534   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.5449   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.3147   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.2851   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.0286   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.2493   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.5920    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -0.6257    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.7298    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -2.3339   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.3318   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.9831    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -2.1395    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.5940   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.5603    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.1616    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.4479    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -3.1153    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -2.1797   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -1.7374   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    0.7019   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    1.1651   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    6.7652   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    5.6015   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    5.3990    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    3.1565    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.2021   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.6671   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -1.6005    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.2043    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    0.3737    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797   -0.7883    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -1.3775    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -2.5632    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -2.8615   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -3.1106    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.8774   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.9249   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.5067    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -0.3999    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.8057    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -3.0779    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -2.1023    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -4.1040    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.3255    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -1.3343   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.7226   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -2.5359   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.7733   -1.6803 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 27  8  1  0
 17 12  1  0
 26 21  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1,3-Dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamido)acetic acid	MeSH
GSK1278863	ChEMBL
2-{[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)(hydroxy)methylidene]amino}acetate	Generator

Chemical Formula

C₁₉H₂₇N₃O₆

Average Molecular Weight

393.44

Monoisotopic Molecular Weight

393.189985601

IUPAC Name

2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid

Traditional Name

[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

InChI Identifier

InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)

InChI Key

RUEYEZADQJCKGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Barbiturate
N-acyl urea
Pyrimidone
Ureide
1,3-diazinane
Pyrimidine
1,3-dicarbonyl compound
Dicarboximide
Urea
Secondary carboxylic acid amide
Carboxamide group
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.48	ALOGPS
logP	1.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.35	ChemAxon
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.89 m³·mol⁻¹	ChemAxon
Polarizability	40.18 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	190.577	30932474
DeepCCS	[M-H]-	188.219	30932474
DeepCCS	[M-2H]-	222.15	30932474
DeepCCS	[M+Na]+	197.378	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daprodustat	OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	4109.4	Standard polar	33892256
Daprodustat	OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	2716.6	Standard non polar	33892256
Daprodustat	OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O	3213.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daprodustat,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O)[Si](C)(C)C	3017.1	Semi standard non polar	33892256
Daprodustat,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O)[Si](C)(C)C	3067.5	Standard non polar	33892256
Daprodustat,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O)[Si](C)(C)C	4265.9	Standard polar	33892256
Daprodustat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O)[Si](C)(C)C(C)(C)C	3460.6	Semi standard non polar	33892256
Daprodustat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O)[Si](C)(C)C(C)(C)C	3426.7	Standard non polar	33892256
Daprodustat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O)[Si](C)(C)C(C)(C)C	4300.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Daprodustat GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbd-5119000000-482461d5c71ed5f6cfd0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daprodustat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daprodustat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daprodustat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daprodustat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daprodustat GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 10V, Positive-QTOF	splash10-0006-2009000000-052fa2025f1479aa80ff	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 20V, Positive-QTOF	splash10-0006-5194000000-168ed00886fba3d98d27	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 40V, Positive-QTOF	splash10-00c0-9003000000-af4566e5e94471f332d3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 10V, Negative-QTOF	splash10-0006-0194000000-ffa0ab25511887939ed6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 20V, Negative-QTOF	splash10-0002-1791000000-b51959a9f39c719391b2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 40V, Negative-QTOF	splash10-0006-9300000000-1699fde4d82ba50cd3b7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 10V, Positive-QTOF	splash10-0006-0009000000-0507583c784262f86d3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 20V, Positive-QTOF	splash10-00ku-0079000000-106e886f23566c4fea14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 40V, Positive-QTOF	splash10-01ec-2986000000-889ea9bb35aa0802fd81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 10V, Negative-QTOF	splash10-0006-0009000000-078b4564f5ab08102b44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 20V, Negative-QTOF	splash10-0005-3039000000-be8d889d2ba6f0c28018	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daprodustat 40V, Negative-QTOF	splash10-0006-9233000000-1eff7503460d950b314f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11682

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33427356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Daprodustat

METLIN ID

Not Available

PubChem Compound

91617630

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

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

Showing metabocard for Daprodustat (HMDB0250863)

MOL for HMDB0250863 (Daprodustat)

3D MOL for HMDB0250863 (Daprodustat)

3D SDF for HMDB0250863 (Daprodustat)

3D-SDF for HMDB0250863 (Daprodustat)

PDB for HMDB0250863 (Daprodustat)

3D PDB for HMDB0250863 (Daprodustat)

SMILES for HMDB0250863 (Daprodustat)

INCHI for HMDB0250863 (Daprodustat)

Structure for HMDB0250863 (Daprodustat)

3D Structure for HMDB0250863 (Daprodustat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra