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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:09:26 UTC

Update Date

2021-09-26 23:10:22 UTC

HMDB ID

HMDB0255509

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nemiralisib

Description

Nemiralisib belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Based on a literature review a significant number of articles have been published on Nemiralisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nemiralisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nemiralisib 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


  Mrv1652309112117092D          

 33 38  0  0  0  0            999 V2000
    7.0298   -5.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737   -6.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -5.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -3.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -3.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -3.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -3.0270    0.0000 N   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
    0.0000   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END

HMDB0255509
     RDKit          3D
Nemiralisib
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.5313    1.9170   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    0.4375   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -0.3051   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    0.0429    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    0.0894   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.0559   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.3926    1.3896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.3616    2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.0127    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    1.0943    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    1.1411    1.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.1281    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.1983    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.5737    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    0.2532   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.0553   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    2.4279   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    3.2048   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346    2.6279   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    1.2414   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    0.4252   -0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420   -0.8588   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.8252   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    0.4874   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.8325   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.6165   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -2.7046   -2.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -3.0608   -1.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -2.2219   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.2883   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.5134    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -1.7491    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513   -0.6864    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    2.2915   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    2.0500   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    2.5123    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.3460    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955    0.2014   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.3777   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339   -0.2964   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.1349   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.0401   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.7406   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -1.9645   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -0.7728    3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.5514    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.7752    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.4315    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.9039   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    4.2710   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    3.2281   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    0.6663   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -1.7524   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -1.7173   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.0801   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -3.1550   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.2313   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -2.7481    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578   -1.9091    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663   -1.1794    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.0326    2.4906 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 12 31  1  0
  7 32  1  0
 32 33  1  0
 33  4  1  0
 31  9  1  0
 30 13  1  0
 24 16  1  0
 30 26  2  0
 24 20  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 14 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 29 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
M  END


  Mrv1652309112117092D          

 33 38  0  0  0  0            999 V2000
    7.0298   -5.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737   -6.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -5.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -3.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -3.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -3.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -3.0270    0.0000 N   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
    0.0000   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255509

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1CCN(CC2=CN=C(O2)C2=C3C=NNC3=CC(=C2)C2=C3C=CNC3=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

> <INCHI_KEY>
MCIDWGZGWVSZMK-UHFFFAOYSA-N

> <FORMULA>
C26H28N6O

> <MOLECULAR_WEIGHT>
440.551

> <EXACT_MASS>
440.232459546

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.14663557937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1H-indol-4-yl)-4-(5-{[4-(propan-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-2-yl)-1H-indazole

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.4908571263333332

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.28958069076042

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320098279676587

> <JCHEM_PKA_STRONGEST_BASIC>
7.815271016396854

> <JCHEM_POLAR_SURFACE_AREA>
76.98

> <JCHEM_REFRACTIVITY>
141.74449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1H-indol-4-yl)-4-{5-[(4-isopropylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl}-1H-indazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255509
     RDKit          3D
Nemiralisib
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.5313    1.9170   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    0.4375   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -0.3051   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    0.0429    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    0.0894   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.0559   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.3926    1.3896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.3616    2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.0127    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    1.0943    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    1.1411    1.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.1281    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.1983    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.5737    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    0.2532   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.0553   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    2.4279   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    3.2048   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346    2.6279   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    1.2414   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    0.4252   -0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420   -0.8588   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.8252   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    0.4874   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.8325   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.6165   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -2.7046   -2.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -3.0608   -1.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -2.2219   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.2883   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.5134    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -1.7491    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513   -0.6864    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    2.2915   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    2.0500   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    2.5123    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.3460    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955    0.2014   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.3777   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339   -0.2964   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.1349   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.0401   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.7406   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -1.9645   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -0.7728    3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.5514    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.7752    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.4315    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.9039   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    4.2710   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    3.2281   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    0.6663   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -1.7524   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -1.7173   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.0801   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -3.1550   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.2313   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -2.7481    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578   -1.9091    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663   -1.1794    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.0326    2.4906 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 12 31  1  0
  7 32  1  0
 32 33  1  0
 33  4  1  0
 31  9  1  0
 30 13  1  0
 24 16  1  0
 30 26  2  0
 24 20  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 14 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 29 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.122 -10.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.591 -10.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.964 -12.137   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.685  -9.485   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.154  -9.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.249  -8.400   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.875  -6.993   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.407  -6.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.312  -8.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.970  -5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.438  -5.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.668  -7.242   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.162  -6.922   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.408  -4.764   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.013  -6.896   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.518  -7.057   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.144  -5.650   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   16                                                       
CONECT   25   23   26   33                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0255509
HETATM    1  C1  UNL     1      -6.531   1.917  -0.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.651   0.438  -0.228  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.934  -0.305  -1.512  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.472   0.043   0.430  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.258   0.089  -0.271  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.318  -1.056  -0.013  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.225  -1.393   1.390  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.661  -0.362   2.201  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.290   0.013   1.844  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.636   1.094   2.404  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.584   1.141   1.855  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.703   0.128   0.979  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.876  -0.198   0.151  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.000   0.574   0.224  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.092   0.253  -0.558  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.313   1.055  -0.519  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.250   2.428  -0.619  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.404   3.205  -0.596  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.635   2.628  -0.472  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.711   1.241  -0.369  1.00  0.00           C  
HETATM   21  N4  UNL     1       8.755   0.425  -0.239  1.00  0.00           N  
HETATM   22  C18 UNL     1       8.342  -0.859  -0.174  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.968  -0.825  -0.271  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.563   0.487  -0.394  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.048  -0.833  -1.401  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.915  -1.616  -1.479  1.00  0.00           C  
HETATM   27  N5  UNL     1       2.614  -2.705  -2.199  1.00  0.00           N  
HETATM   28  N6  UNL     1       1.382  -3.061  -1.889  1.00  0.00           N  
HETATM   29  C23 UNL     1       0.865  -2.222  -0.972  1.00  0.00           C  
HETATM   30  C24 UNL     1       1.835  -1.288  -0.697  1.00  0.00           C  
HETATM   31  O1  UNL     1      -0.439  -0.513   1.009  1.00  0.00           O  
HETATM   32  C25 UNL     1      -4.541  -1.749   1.850  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.551  -0.686   1.619  1.00  0.00           C  
HETATM   34  H1  UNL     1      -7.565   2.291  -0.860  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.923   2.050  -1.531  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.153   2.512   0.242  1.00  0.00           H  
HETATM   37  H4  UNL     1      -7.513   0.346   0.431  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.496   0.201  -2.396  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.634  -1.378  -1.444  1.00  0.00           H  
HETATM   40  H7  UNL     1      -8.034  -0.296  -1.663  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.431   0.135  -1.367  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.725   1.040  -0.007  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.310  -0.741  -0.347  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.569  -1.965  -0.590  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.622  -0.773   3.250  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.289   0.551   2.259  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.036   1.775   3.146  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.055   1.431   0.880  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.301   2.904  -0.717  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.271   4.271  -0.680  1.00  0.00           H  
HETATM   51  H18 UNL     1       8.556   3.228  -0.452  1.00  0.00           H  
HETATM   52  H19 UNL     1       9.785   0.666  -0.185  1.00  0.00           H  
HETATM   53  H20 UNL     1       8.972  -1.752  -0.066  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.362  -1.717  -0.245  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.907  -1.080  -2.018  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.279  -3.155  -2.878  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.108  -2.231  -0.512  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.848  -2.748   1.441  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.458  -1.909   2.964  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.566  -1.179   1.687  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.557   0.033   2.491  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   33
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   32
CONECT    8    9   45   46
CONECT    9   10   10   31
CONECT   10   11   47
CONECT   11   12   12
CONECT   12   13   31
CONECT   13   14   14   30
CONECT   14   15   48
CONECT   15   16   25   25
CONECT   16   17   17   24
CONECT   17   18   49
CONECT   18   19   19   50
CONECT   19   20   51
CONECT   20   21   24   24
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   54
CONECT   25   26   55
CONECT   26   27   30   30
CONECT   27   28   56
CONECT   28   29   29
CONECT   29   30   57
CONECT   32   33   58   59
CONECT   33   60   61
END

HMDB0255509
     RDKit          3D
Nemiralisib
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.5313    1.9170   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    0.4375   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -0.3051   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    0.0429    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    0.0894   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.0559   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.3926    1.3896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.3616    2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.0127    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    1.0943    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    1.1411    1.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.1281    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.1983    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.5737    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    0.2532   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.0553   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    2.4279   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    3.2048   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346    2.6279   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    1.2414   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    0.4252   -0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420   -0.8588   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.8252   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    0.4874   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.8325   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.6165   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -2.7046   -2.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -3.0608   -1.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -2.2219   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.2883   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.5134    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -1.7491    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513   -0.6864    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    2.2915   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    2.0500   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    2.5123    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.3460    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955    0.2014   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.3777   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0339   -0.2964   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.1349   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.0401   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.7406   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -1.9645   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -0.7728    3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.5514    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.7752    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.4315    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.9039   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    4.2710   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    3.2281   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    0.6663   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -1.7524   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -1.7173   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.0801   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -3.1550   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.2313   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -2.7481    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578   -1.9091    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663   -1.1794    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.0326    2.4906 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 12 31  1  0
  7 32  1  0
 32 33  1  0
 33  4  1  0
 31  9  1  0
 30 13  1  0
 24 16  1  0
 30 26  2  0
 24 20  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 14 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 29 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(1H-indol-4-yl)-4-(5-((4-(1-Methylethyl)-1-piperazinyl)methyl)-1,3-oxazol-2-yl)-1H-indazole	MeSH

Chemical Formula

C₂₆H₂₈N₆O

Average Molecular Weight

440.551

Monoisotopic Molecular Weight

440.232459546

IUPAC Name

6-(1H-indol-4-yl)-4-(5-{[4-(propan-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-2-yl)-1H-indazole

Traditional Name

6-(1H-indol-4-yl)-4-{5-[(4-isopropylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl}-1H-indazole

CAS Registry Number

Not Available

SMILES

CC(C)N1CCN(CC2=CN=C(O2)C2=C3C=NNC3=CC(=C2)C2=C3C=CNC3=CC=C2)CC1

InChI Identifier

InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

InChI Key

MCIDWGZGWVSZMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazoles

Alternative Parents

Substituents

Benzopyrazole
Indazole
Indole
Indole or derivatives
2,5-disubstituted 1,3-oxazole
N-alkylpiperazine
Aralkylamine
Benzenoid
Piperazine
1,4-diazinane
Pyrrole
Pyrazole
Oxazole
Azole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	3.79	ALOGPS
logP	3.49	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	7.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.74 m³·mol⁻¹	ChemAxon
Polarizability	50.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.259	30932474
DeepCCS	[M-H]-	206.863	30932474
DeepCCS	[M-2H]-	239.763	30932474
DeepCCS	[M+Na]+	215.171	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nemiralisib	CC(C)N1CCN(CC2=CN=C(O2)C2=C3C=NNC3=CC(=C2)C2=C3C=CNC3=CC=C2)CC1	5079.2	Standard polar	33892256
Nemiralisib	CC(C)N1CCN(CC2=CN=C(O2)C2=C3C=NNC3=CC(=C2)C2=C3C=CNC3=CC=C2)CC1	3989.0	Standard non polar	33892256
Nemiralisib	CC(C)N1CCN(CC2=CN=C(O2)C2=C3C=NNC3=CC(=C2)C2=C3C=CNC3=CC=C2)CC1	4557.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nemiralisib,1TMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=C[NH]5)=CC4=C3C=NN4[Si](C)(C)C)O2)CC1	4364.6	Semi standard non polar	33892256
Nemiralisib,1TMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=C[NH]5)=CC4=C3C=NN4[Si](C)(C)C)O2)CC1	4204.4	Standard non polar	33892256
Nemiralisib,1TMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=C[NH]5)=CC4=C3C=NN4[Si](C)(C)C)O2)CC1	5411.6	Standard polar	33892256
Nemiralisib,1TMS,isomer #2	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C)=CC4=C3C=N[NH]4)O2)CC1	4442.3	Semi standard non polar	33892256
Nemiralisib,1TMS,isomer #2	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C)=CC4=C3C=N[NH]4)O2)CC1	4293.7	Standard non polar	33892256
Nemiralisib,1TMS,isomer #2	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C)=CC4=C3C=N[NH]4)O2)CC1	5330.3	Standard polar	33892256
Nemiralisib,2TMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C)=CC4=C3C=NN4[Si](C)(C)C)O2)CC1	4335.8	Semi standard non polar	33892256
Nemiralisib,2TMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C)=CC4=C3C=NN4[Si](C)(C)C)O2)CC1	4248.3	Standard non polar	33892256
Nemiralisib,2TMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C)=CC4=C3C=NN4[Si](C)(C)C)O2)CC1	5105.8	Standard polar	33892256
Nemiralisib,1TBDMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=C[NH]5)=CC4=C3C=NN4[Si](C)(C)C(C)(C)C)O2)CC1	4495.6	Semi standard non polar	33892256
Nemiralisib,1TBDMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=C[NH]5)=CC4=C3C=NN4[Si](C)(C)C(C)(C)C)O2)CC1	4409.8	Standard non polar	33892256
Nemiralisib,1TBDMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=C[NH]5)=CC4=C3C=NN4[Si](C)(C)C(C)(C)C)O2)CC1	5365.4	Standard polar	33892256
Nemiralisib,1TBDMS,isomer #2	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C(C)(C)C)=CC4=C3C=N[NH]4)O2)CC1	4610.5	Semi standard non polar	33892256
Nemiralisib,1TBDMS,isomer #2	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C(C)(C)C)=CC4=C3C=N[NH]4)O2)CC1	4486.5	Standard non polar	33892256
Nemiralisib,1TBDMS,isomer #2	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C(C)(C)C)=CC4=C3C=N[NH]4)O2)CC1	5356.7	Standard polar	33892256
Nemiralisib,2TBDMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C(C)(C)C)=CC4=C3C=NN4[Si](C)(C)C(C)(C)C)O2)CC1	4582.1	Semi standard non polar	33892256
Nemiralisib,2TBDMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C(C)(C)C)=CC4=C3C=NN4[Si](C)(C)C(C)(C)C)O2)CC1	4633.5	Standard non polar	33892256
Nemiralisib,2TBDMS,isomer #1	CC(C)N1CCN(CC2=CN=C(C3=CC(C4=CC=CC5=C4C=CN5[Si](C)(C)C(C)(C)C)=CC4=C3C=NN4[Si](C)(C)C(C)(C)C)O2)CC1	5072.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nemiralisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-01td-5339400000-d81d51f409cb4d70a209	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nemiralisib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28651123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49784002

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 Nemiralisib (HMDB0255509)

MOL for HMDB0255509 (Nemiralisib)

3D MOL for HMDB0255509 (Nemiralisib)

3D SDF for HMDB0255509 (Nemiralisib)

3D-SDF for HMDB0255509 (Nemiralisib)

PDB for HMDB0255509 (Nemiralisib)

3D PDB for HMDB0255509 (Nemiralisib)

SMILES for HMDB0255509 (Nemiralisib)

INCHI for HMDB0255509 (Nemiralisib)

Structure for HMDB0255509 (Nemiralisib)

3D Structure for HMDB0255509 (Nemiralisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra