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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:54:25 UTC

Update Date

2021-09-24 19:54:26 UTC

HMDB ID

HMDB0304848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Umbralisib

Description

Umbralisib, also known as ukoniq, belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on Umbralisib.

Structure

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


  Mrv1652309242121552D          

 42 47  0  0  1  0            999 V2000
    1.8816    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    2.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    2.5763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -1.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2603   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8786   -2.5832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1768   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END

HMDB0304848
     RDKit          3D
Umbralisib
 66 71  0  0  0  0  0  0  0  0999 V2000
    8.3249   -1.2544   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.4352    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4002    0.6142   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.9379   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.5875   -1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.9984   -0.9704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.8303   -1.8842 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1127   -1.4339   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309242121552D          

 42 47  0  0  1  0            999 V2000
    1.8816    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304848

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC1=C(F)C=C(C=C1)C1=NN([C@@H](C)C2=C(C3=CC=CC(F)=C3)C(=O)C3=CC(F)=CC=C3O2)C2=C1C(N)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1

> <INCHI_KEY>
IUVCFHHAEHNCFT-INIZCTEOSA-N

> <FORMULA>
C31H24F3N5O3

> <MOLECULAR_WEIGHT>
571.56

> <EXACT_MASS>
571.183124142

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.60482772153091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S)-1-{4-amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
6.134243426666668

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.684243137235647

> <JCHEM_PKA_STRONGEST_BASIC>
4.012962749174305

> <JCHEM_POLAR_SURFACE_AREA>
105.15

> <JCHEM_REFRACTIVITY>
163.2244

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S)-1-[4-amino-3-(3-fluoro-4-isopropoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304848
     RDKit          3D
Umbralisib
 66 71  0  0  0  0  0  0  0  0999 V2000
    8.3249   -1.2544   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.4352    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364   -1.7672    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -0.3167    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   -0.0604    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.2552    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.5754    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.6142   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.9379   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.5875   -1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.9984   -0.9704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.8303   -1.8842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7935   -0.1548   -2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.6501   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    1.6728   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    1.6534   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    2.7746   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    2.8417    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7819    1.7263    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9732    1.7810    1.6139 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.6157    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    0.5575    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -0.5403    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -1.5632    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.4535   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -1.5930   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.5398   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -3.6290   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -3.7868   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.7976    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -2.9016    1.5405 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -1.7015    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.6229    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    2.2121    0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    2.7561    2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    2.7260    2.6386 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    2.1408    1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    2.0950    2.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    1.5840    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.6721   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.9901   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.3014   -0.3659 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840   -2.1335   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   -1.2092   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.3665   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -2.3434   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458   -1.9648    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415   -2.7207    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -0.9394    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    2.0137    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    2.6163    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.8323   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.6349   -3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.8739   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    0.4078   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    3.6142   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192    3.7277    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751   -0.2607    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -2.4675   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -4.4150   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -4.6485   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -0.9438    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    3.2416    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9322    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    1.2197    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.4339   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  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
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
  8 40  1  0
 40 41  2  0
 41 42  1  0
 41  5  1  0
 39  9  1  0
 25 14  2  0
 32 26  1  0
 39 33  1  0
 22 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  6 50  1  0
  7 51  1  0
 12 52  1  6
 13 53  1  0
 13 54  1  0
 13 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 32 62  1  0
 35 63  1  0
 38 64  1  0
 38 65  1  0
 40 66  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0       3.512   7.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.988   5.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.958   4.625   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.495   5.449   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.970   3.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.477   3.665   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       8.507   4.809   0.000  0.00  0.00           F+0
HETATM    8  C   UNK     0       7.953   2.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.922   1.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.416   1.376   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.940   2.840   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.409   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.493  -1.655   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       7.398  -2.901   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.922  -4.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.953  -5.510   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.416  -4.686   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.940  -6.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.970  -7.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.477  -6.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.507  -8.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.031  -9.584   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.525  -9.904   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       6.049 -11.368   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0       5.495  -8.759   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.434  -6.471   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.958  -7.935   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.403  -5.326   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.897  -5.646   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.134  -4.502   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      -1.640  -4.822   0.000  0.00  0.00           F+0
HETATM   32  C   UNK     0       0.342  -3.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.849  -2.717   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.879  -3.861   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.385  -3.541   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.863  -2.425   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.863  -0.885   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.196  -0.115   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      10.196   1.425   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      11.530  -0.885   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.530  -2.425   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.196  -3.195   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   35                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34   17                                                       
CONECT   36   14   37   42                                                  
CONECT   37   36   12   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0304848
HETATM    1  C1  UNL     1       8.325  -1.254  -1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.266  -1.435   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.036  -1.767   1.318  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.492  -0.317   0.156  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.164  -0.060   0.076  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.689   1.255   0.256  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.358   1.575   0.185  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.400   0.614  -0.068  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.973   0.938  -0.126  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.214   0.588  -1.176  1.00  0.00           N  
HETATM   11  N2  UNL     1      -1.043   0.998  -0.970  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.183   0.830  -1.884  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.793  -0.155  -2.897  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.387   0.650  -1.105  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.246   1.673  -1.080  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.375   1.653  -0.415  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.211   2.775  -0.451  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.401   2.842   0.209  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.782   1.726   0.948  1.00  0.00           C  
HETATM   20  F1  UNL     1      -8.973   1.781   1.614  1.00  0.00           F  
HETATM   21  C16 UNL     1      -6.970   0.616   0.991  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.771   0.557   0.322  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.944  -0.540   0.352  1.00  0.00           C  
HETATM   24  O3  UNL     1      -5.243  -1.563   0.999  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.754  -0.453  -0.380  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.861  -1.593  -0.391  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.982  -2.540  -1.345  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.147  -3.629  -1.355  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.165  -3.787  -0.395  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.068  -2.798   0.567  1.00  0.00           C  
HETATM   31  F2  UNL     1      -0.118  -2.902   1.541  1.00  0.00           F  
HETATM   32  C25 UNL     1      -1.914  -1.701   0.571  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.135   1.623   0.215  1.00  0.00           C  
HETATM   34  N3  UNL     1      -2.136   2.212   0.906  1.00  0.00           N  
HETATM   35  C27 UNL     1      -1.900   2.756   2.106  1.00  0.00           C  
HETATM   36  N4  UNL     1      -0.675   2.726   2.639  1.00  0.00           N  
HETATM   37  C28 UNL     1       0.372   2.141   1.976  1.00  0.00           C  
HETATM   38  N5  UNL     1       1.647   2.095   2.556  1.00  0.00           N  
HETATM   39  C29 UNL     1       0.154   1.584   0.756  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.852  -0.672  -0.246  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.192  -0.990  -0.174  1.00  0.00           C  
HETATM   42  F3  UNL     1       4.544  -2.301  -0.366  1.00  0.00           F  
HETATM   43  H1  UNL     1       8.984  -2.134  -1.069  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.827  -1.209  -2.063  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.924  -0.366  -0.848  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.678  -2.343  -0.179  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.246  -1.965   2.102  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.542  -2.721   1.144  1.00  0.00           H  
HETATM   49  H7  UNL     1       8.643  -0.939   1.681  1.00  0.00           H  
HETATM   50  H8  UNL     1       5.447   2.014   0.457  1.00  0.00           H  
HETATM   51  H9  UNL     1       3.018   2.616   0.309  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.255   1.832  -2.419  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.608  -0.635  -3.476  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.006  -0.874  -2.552  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.231   0.408  -3.713  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.861   3.614  -1.043  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.019   3.728   0.157  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.275  -0.261   1.574  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.741  -2.468  -2.131  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.208  -4.415  -2.101  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.486  -4.648  -0.382  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.790  -0.944   1.368  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.696   3.242   2.688  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.259   2.932   2.564  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.992   1.220   2.984  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.113  -1.434  -0.445  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5
CONECT    5    6    6   41
CONECT    6    7   50
CONECT    7    8    8   51
CONECT    8    9   40
CONECT    9   10   10   39
CONECT   10   11
CONECT   11   12   33
CONECT   12   13   14   52
CONECT   13   53   54   55
CONECT   14   15   25   25
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   56
CONECT   18   19   19   57
CONECT   19   20   21
CONECT   21   22   22   58
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   27   32
CONECT   27   28   59
CONECT   28   29   29   60
CONECT   29   30   61
CONECT   30   31   32   32
CONECT   32   62
CONECT   33   34   34   39
CONECT   34   35
CONECT   35   36   36   63
CONECT   36   37
CONECT   37   38   39   39
CONECT   38   64   65
CONECT   40   41   41   66
CONECT   41   42
END

HMDB0304848
     RDKit          3D
Umbralisib
 66 71  0  0  0  0  0  0  0  0999 V2000
    8.3249   -1.2544   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.4352    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364   -1.7672    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -0.3167    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   -0.0604    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.2552    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.5754    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.6142   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.9379   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.5875   -1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.9984   -0.9704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.8303   -1.8842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7935   -0.1548   -2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.6501   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    1.6728   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    1.6534   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    2.7746   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    2.8417    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7819    1.7263    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9732    1.7810    1.6139 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.6157    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    0.5575    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -0.5403    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -1.5632    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.4535   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -1.5930   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.5398   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -3.6290   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -3.7868   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.7976    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -2.9016    1.5405 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -1.7015    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.6229    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    2.2121    0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    2.7561    2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    2.7260    2.6386 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    2.1408    1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    2.0950    2.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    1.5840    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.6721   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.9901   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.3014   -0.3659 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840   -2.1335   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   -1.2092   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.3665   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -2.3434   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458   -1.9648    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415   -2.7207    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -0.9394    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    2.0137    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    2.6163    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.8323   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.6349   -3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.8739   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    0.4078   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    3.6142   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192    3.7277    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751   -0.2607    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -2.4675   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -4.4150   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -4.6485   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -0.9438    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    3.2416    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9322    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    1.2197    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.4339   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  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
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
  8 40  1  0
 40 41  2  0
 41 42  1  0
 41  5  1  0
 39  9  1  0
 25 14  2  0
 32 26  1  0
 39 33  1  0
 22 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  6 50  1  0
  7 51  1  0
 12 52  1  6
 13 53  1  0
 13 54  1  0
 13 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 32 62  1  0
 35 63  1  0
 38 64  1  0
 38 65  1  0
 40 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ukoniq	MeSH

Chemical Formula

C₃₁H₂₄F₃N₅O₃

Average Molecular Weight

571.56

Monoisotopic Molecular Weight

571.183124142

IUPAC Name

2-[(1S)-1-{4-amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one

Traditional Name

2-[(1S)-1-[4-amino-3-(3-fluoro-4-isopropoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)OC1=C(F)C=C(C=C1)C1=NN([C@@H](C)C2=C(C3=CC=CC(F)=C3)C(=O)C3=CC(F)=CC=C3O2)C2=C1C(N)=NC=N2

InChI Identifier

InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1

InChI Key

IUVCFHHAEHNCFT-INIZCTEOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Chromone
Phenylpyrazole
Benzopyran
1-benzopyran
Pyrazolo[3,4-d]pyrimidine
Pyrazolopyrimidine
Phenoxy compound
Phenol ether
Aminopyrimidine
Alkyl aryl ether
Fluorobenzene
Halobenzene
Pyranone
Imidolactam
Benzenoid
Pyran
Aryl fluoride
Pyrimidine
Aryl halide
Monocyclic benzene moiety
Pyrazole
Azole
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Azacycle
Organohalogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Amine
Primary amine
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	5.2	ALOGPS
logP	6.13	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.22 m³·mol⁻¹	ChemAxon
Polarizability	56.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	234.277	32859911
AllCCS	[M+H-H2O]+	232.729	32859911
AllCCS	[M+Na]+	236.078	32859911
AllCCS	[M+NH4]+	235.681	32859911
AllCCS	[M-H]-	217.012	32859911
AllCCS	[M+Na-2H]-	217.484	32859911
AllCCS	[M+HCOO]-	218.169	32859911
DeepCCS	[M+H]+	234.91	30932474
DeepCCS	[M-H]-	233.085	30932474
DeepCCS	[M-2H]-	266.328	30932474
DeepCCS	[M+Na]+	240.516	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Umbralisib,1TMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C)=C23)C=C1F	4558.6	Semi standard non polar	33892256
Umbralisib,1TMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C)=C23)C=C1F	4117.1	Standard non polar	33892256
Umbralisib,1TMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C)=C23)C=C1F	5603.6	Standard polar	33892256
Umbralisib,2TMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C23)C=C1F	4420.0	Semi standard non polar	33892256
Umbralisib,2TMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C23)C=C1F	3980.1	Standard non polar	33892256
Umbralisib,2TMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C23)C=C1F	5163.3	Standard polar	33892256
Umbralisib,1TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C(C)(C)C)=C23)C=C1F	4685.9	Semi standard non polar	33892256
Umbralisib,1TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C(C)(C)C)=C23)C=C1F	4240.2	Standard non polar	33892256
Umbralisib,1TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C(C)(C)C)=C23)C=C1F	5613.5	Standard polar	33892256
Umbralisib,2TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C23)C=C1F	4739.2	Semi standard non polar	33892256
Umbralisib,2TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C23)C=C1F	4348.9	Standard non polar	33892256
Umbralisib,2TBDMS,isomer #1	CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C23)C=C1F	5186.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbralisib 10V, Positive-QTOF	splash10-00dr-0050090000-0f5b3a95d0056939d8e6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbralisib 20V, Positive-QTOF	splash10-008d-0090070000-38df13bc4043c7706cb0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbralisib 40V, Positive-QTOF	splash10-0076-0190020000-8cb781470bc09da62ae5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbralisib 10V, Negative-QTOF	splash10-00di-0000090000-af22f110ee792fc687d5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbralisib 20V, Negative-QTOF	splash10-006x-0090020000-ce439ee189c35b7b620c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbralisib 40V, Negative-QTOF	splash10-0a4i-0090230000-bce9126aac8f5bc11a33	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

34979945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72950888

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

Not Available

Showing metabocard for Umbralisib (HMDB0304848)

MOL for HMDB0304848 (Umbralisib)

3D MOL for HMDB0304848 (Umbralisib)

3D SDF for HMDB0304848 (Umbralisib)

3D-SDF for HMDB0304848 (Umbralisib)

PDB for HMDB0304848 (Umbralisib)

3D PDB for HMDB0304848 (Umbralisib)

SMILES for HMDB0304848 (Umbralisib)

INCHI for HMDB0304848 (Umbralisib)

Structure for HMDB0304848 (Umbralisib)

3D Structure for HMDB0304848 (Umbralisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra