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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:54:12 UTC

Update Date

2021-09-26 23:15:15 UTC

HMDB ID

HMDB0258398

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sotrastaurin

Description

Sotrastaurin, also known as AEB 071, belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on Sotrastaurin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sotrastaurin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sotrastaurin 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


  Mrv0541 05041407102D          

 33 38  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.0945    0.0000 N   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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  2  0  0  0  0
 28 22  2  0  0  0  0
 28 25  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  1  0  0  0  0
 30  1  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 31 13  1  0  0  0  0
 31 25  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
M  END

HMDB0258398
     RDKit          3D
Sotrastaurin
 55 60  0  0  0  0  0  0  0  0999 V2000
    5.1273    2.2869   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.4181   -1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    2.1785   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    1.3466   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.0290   -1.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.8765   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.3835    0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.1478    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.5297    2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.0703    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    0.1589    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.8878   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.3868   -1.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    0.9208   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    1.8795   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    3.1825   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    3.5391   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    2.6097    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.3153   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.5425    3.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.2198    3.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.2487    4.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -0.4531    3.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.8715    4.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.4710    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -3.2760    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -4.5909    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -5.1234    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -4.2980    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -2.9856    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.1581   -0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.5733   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.5124   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    3.3243   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.0525   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    2.1517   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    3.0859   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    2.5629   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    1.6340   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    1.6416   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -1.8714   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.8963   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.5634   -3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    3.8772   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    4.5382   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    2.8436    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.9351    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.9070    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -5.2462    3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -6.1603    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -4.6885    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.8551   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.4789   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.1260   -3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.1291   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 23  9  1  0
 30 25  1  0
 19 11  1  0
 19 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
M  END


  Mrv0541 05041407102D          

 33 38  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.0945    0.0000 N   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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  2  0  0  0  0
 28 22  2  0  0  0  0
 28 25  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  1  0  0  0  0
 30  1  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 31 13  1  0  0  0  0
 31 25  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258398

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2C(=N1)C1=C(C(O)=NC1=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

> <INCHI_KEY>
OAVGBZOFDPFGPJ-UHFFFAOYSA-N

> <FORMULA>
C25H22N6O2

> <MOLECULAR_WEIGHT>
438.4812

> <EXACT_MASS>
438.180423978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.242662059813114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(1H-indol-3-yl)-3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2H-pyrrol-2-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.980854989838269

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.375581080615657

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395689722217852

> <JCHEM_PKA_STRONGEST_BASIC>
7.004348038149161

> <JCHEM_POLAR_SURFACE_AREA>
97.71000000000001

> <JCHEM_REFRACTIVITY>
126.45899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-(1H-indol-3-yl)-3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258398
     RDKit          3D
Sotrastaurin
 55 60  0  0  0  0  0  0  0  0999 V2000
    5.1273    2.2869   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.4181   -1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    2.1785   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    1.3466   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.0290   -1.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.8765   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.3835    0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.1478    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.5297    2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.0703    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    0.1589    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.8878   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.3868   -1.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    0.9208   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    1.8795   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    3.1825   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    3.5391   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    2.6097    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.3153   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.5425    3.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.2198    3.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.2487    4.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -0.4531    3.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.8715    4.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.4710    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -3.2760    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -4.5909    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -5.1234    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -4.2980    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -2.9856    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.1581   -0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.5733   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.5124   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    3.3243   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.0525   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    2.1517   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    3.0859   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    2.5629   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    1.6340   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    1.6416   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -1.8714   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.8963   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.5634   -3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    3.8772   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    4.5382   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    2.8436    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.9351    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.9070    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -5.2462    3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -6.1603    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -4.6885    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.8551   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.4789   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.1260   -3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.1291   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 23  9  1  0
 30 25  1  0
 19 11  1  0
 19 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    2   15                                                       
CONECT    7    3   16                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10   12   30                                                       
CONECT   11   13   30                                                       
CONECT   12   10   31                                                       
CONECT   13   11   31                                                       
CONECT   14   17   26                                                       
CONECT   15    6   17   18                                                  
CONECT   16    7   19   22                                                  
CONECT   17   14   15   20                                                  
CONECT   18    8   15   26                                                  
CONECT   19    9   16   27                                                  
CONECT   20   17   21   23                                                  
CONECT   21   20   22   24                                                  
CONECT   22   16   21   28                                                  
CONECT   23   20   29   32                                                  
CONECT   24   21   29   33                                                  
CONECT   25   27   28   31                                                  
CONECT   26   14   18                                                       
CONECT   27   19   25                                                       
CONECT   28   22   25                                                       
CONECT   29   23   24                                                       
CONECT   30    1   10   11                                                  
CONECT   31   12   13   25                                                  
CONECT   32   23                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0258398
HETATM    1  C1  UNL     1       5.127   2.287  -1.655  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.995   1.418  -1.399  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.811   2.179  -1.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.544   1.347  -1.302  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.910  -0.029  -1.242  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.321  -0.877  -0.237  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.394  -0.383   0.569  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.169  -1.148   1.514  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.189  -0.530   2.349  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.313   0.070   1.913  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.632   0.159   0.498  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.535  -0.888  -0.433  1.00  0.00           C  
HETATM   13  N4  UNL     1      -2.901  -0.387  -1.616  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.226   0.921  -1.483  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.655   1.880  -2.386  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.921   3.183  -1.991  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.755   3.539  -0.671  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.329   2.610   0.255  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.069   1.315  -0.150  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.011   0.542   3.088  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.227   1.220   3.122  1.00  0.00           O  
HETATM   22  N5  UNL     1      -2.345   0.249   4.161  1.00  0.00           N  
HETATM   23  C17 UNL     1      -1.134  -0.453   3.793  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.267  -0.871   4.624  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.223  -2.471   1.648  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.359  -3.276   2.596  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.032  -4.591   2.701  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.988  -5.123   1.884  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.554  -4.298   0.943  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.187  -2.986   0.811  1.00  0.00           C  
HETATM   31  N6  UNL     1       1.703  -2.158  -0.107  1.00  0.00           N  
HETATM   32  C24 UNL     1       2.855  -0.573  -2.175  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.845   0.512  -2.518  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.807   3.324  -1.455  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.941   2.052  -0.908  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.512   2.152  -2.690  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.712   3.086  -1.785  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.860   2.563  -0.093  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.027   1.634  -2.248  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.847   1.642  -0.490  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.212  -1.871  -0.136  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.942  -0.896  -2.518  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.774   1.563  -3.419  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.252   3.877  -2.744  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.950   4.538  -0.324  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.176   2.844   1.291  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.961   0.935   3.758  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.137  -2.907   3.252  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.415  -5.246   3.445  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.332  -6.160   1.930  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.326  -4.689   0.266  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.367  -0.855  -3.150  1.00  0.00           H  
HETATM   53  H20 UNL     1       3.364  -1.479  -1.811  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.431   1.126  -3.357  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.841   0.129  -2.788  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   33
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   32
CONECT    6    7    7   31
CONECT    7    8
CONECT    8    9   25   25
CONECT    9   10   10   23
CONECT   10   11   20
CONECT   11   12   12   19
CONECT   12   13   41
CONECT   13   14   42
CONECT   14   15   15   19
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   20   21   22   22
CONECT   21   47
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   30
CONECT   26   27   27   48
CONECT   27   28   49
CONECT   28   29   29   50
CONECT   29   30   51
CONECT   30   31   31
CONECT   32   33   52   53
CONECT   33   54   55
END

HMDB0258398
     RDKit          3D
Sotrastaurin
 55 60  0  0  0  0  0  0  0  0999 V2000
    5.1273    2.2869   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.4181   -1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    2.1785   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    1.3466   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.0290   -1.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.8765   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.3835    0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.1478    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.5297    2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.0703    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    0.1589    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.8878   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.3868   -1.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    0.9208   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    1.8795   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    3.1825   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    3.5391   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    2.6097    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.3153   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.5425    3.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.2198    3.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.2487    4.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -0.4531    3.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.8715    4.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.4710    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -3.2760    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -4.5909    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -5.1234    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -4.2980    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -2.9856    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.1581   -0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.5733   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.5124   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    3.3243   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.0525   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    2.1517   -2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    3.0859   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    2.5629   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    1.6340   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    1.6416   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -1.8714   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.8963   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.5634   -3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    3.8772   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    4.5382   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    2.8436    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.9351    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.9070    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -5.2462    3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -6.1603    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -4.6885    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.8551   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.4789   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.1260   -3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.1291   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 23  9  1  0
 30 25  1  0
 19 11  1  0
 19 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AEB 071	ChEBI
AEB-071	ChEBI
AEB071	ChEBI
Sotrastaurina	ChEBI
Sotrastaurine	ChEBI
Sotrastaurinum	ChEBI

Chemical Formula

C₂₅H₂₂N₆O₂

Average Molecular Weight

438.4812

Monoisotopic Molecular Weight

438.180423978

IUPAC Name

5-hydroxy-4-(1H-indol-3-yl)-3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2H-pyrrol-2-one

Traditional Name

5-hydroxy-4-(1H-indol-3-yl)-3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrol-2-one

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=NC2=CC=CC=C2C(=N1)C1=C(C(O)=NC1=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

InChI Key

OAVGBZOFDPFGPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Quinazolinamine
Diazanaphthalene
Quinazoline
Indole
Indole or derivatives
Dialkylarylamine
Aminopyrimidine
N-alkylpiperazine
N-methylpiperazine
Maleimide
Pyrimidine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrole
Pyrroline
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Azacycle
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.06	ALOGPS
logP	2.98	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	126.46 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	6	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-2H]-	229.891	30932474
DeepCCS	[M+Na]+	205.296	30932474
AllCCS	[M+H]+	207.6	32859911
AllCCS	[M+H-H2O]+	205.1	32859911
AllCCS	[M+NH4]+	210.0	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	208.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sotrastaurin	CN1CCN(CC1)C1=NC2=CC=CC=C2C(=N1)C1=C(C(O)=NC1=O)C1=CNC2=CC=CC=C12	4831.3	Standard polar	33892256
Sotrastaurin	CN1CCN(CC1)C1=NC2=CC=CC=C2C(=N1)C1=C(C(O)=NC1=O)C1=CNC2=CC=CC=C12	4236.9	Standard non polar	33892256
Sotrastaurin	CN1CCN(CC1)C1=NC2=CC=CC=C2C(=N1)C1=C(C(O)=NC1=O)C1=CNC2=CC=CC=C12	4398.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sotrastaurin,2TMS,isomer #1	CN1CCN(C2=NC(C3=C(C4=CN([Si](C)(C)C)C5=CC=CC=C45)C(O[Si](C)(C)C)=NC3=O)=C3C=CC=CC3=N2)CC1	4263.1	Semi standard non polar	33892256
Sotrastaurin,2TMS,isomer #1	CN1CCN(C2=NC(C3=C(C4=CN([Si](C)(C)C)C5=CC=CC=C45)C(O[Si](C)(C)C)=NC3=O)=C3C=CC=CC3=N2)CC1	3702.6	Standard non polar	33892256
Sotrastaurin,2TMS,isomer #1	CN1CCN(C2=NC(C3=C(C4=CN([Si](C)(C)C)C5=CC=CC=C45)C(O[Si](C)(C)C)=NC3=O)=C3C=CC=CC3=N2)CC1	5424.3	Standard polar	33892256
Sotrastaurin,2TBDMS,isomer #1	CN1CCN(C2=NC(C3=C(C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)C(O[Si](C)(C)C(C)(C)C)=NC3=O)=C3C=CC=CC3=N2)CC1	4565.0	Semi standard non polar	33892256
Sotrastaurin,2TBDMS,isomer #1	CN1CCN(C2=NC(C3=C(C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)C(O[Si](C)(C)C(C)(C)C)=NC3=O)=C3C=CC=CC3=N2)CC1	4074.6	Standard non polar	33892256
Sotrastaurin,2TBDMS,isomer #1	CN1CCN(C2=NC(C3=C(C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)C(O[Si](C)(C)C(C)(C)C)=NC3=O)=C3C=CC=CC3=N2)CC1	5429.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sotrastaurin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-5109700000-4d221ac84532566fca2c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sotrastaurin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sotrastaurin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sotrastaurin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sotrastaurin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sotrastaurin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Sotrastaurin 10V, Positive-QTOF	splash10-000i-0000900000-9ac19a1e93b2891963e6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotrastaurin 20V, Positive-QTOF	splash10-000i-1346900000-365255ed066dc49e8a7b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotrastaurin 40V, Positive-QTOF	splash10-00di-5985000000-87271eb9f6fb1c9824fc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotrastaurin 10V, Negative-QTOF	splash10-000i-0001900000-95419ddf828de82957a6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotrastaurin 20V, Negative-QTOF	splash10-014r-2379700000-257989fd18f8fd33e4b6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sotrastaurin 40V, Negative-QTOF	splash10-0006-9433000000-ac380fdf5520e95d4f0c	2017-07-26	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

DB12369

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8472351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90531

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 Sotrastaurin (HMDB0258398)

MOL for HMDB0258398 (Sotrastaurin)

3D MOL for HMDB0258398 (Sotrastaurin)

3D SDF for HMDB0258398 (Sotrastaurin)

3D-SDF for HMDB0258398 (Sotrastaurin)

PDB for HMDB0258398 (Sotrastaurin)

3D PDB for HMDB0258398 (Sotrastaurin)

SMILES for HMDB0258398 (Sotrastaurin)

INCHI for HMDB0258398 (Sotrastaurin)

Structure for HMDB0258398 (Sotrastaurin)

3D Structure for HMDB0258398 (Sotrastaurin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra