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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:47:47 UTC

Update Date

2021-09-26 23:06:32 UTC

HMDB ID

HMDB0253377

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Idelalisib

Description

Idelalisib belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on Idelalisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Idelalisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Idelalisib 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


  Mrv1652309112113482D          

 31 35  0  0  0  0            999 V2000
    0.7145   -3.7125    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
    0.0000   -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 N   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
    0.0000    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
   -0.7145    1.2375    0.0000 F   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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   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
   -1.4289   -2.4750    0.0000 C   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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -3.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -5.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 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  2  0  0  0  0
 16 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END

HMDB0253377
     RDKit          3D
Idelalisib
 49 53  0  0  0  0  0  0  0  0999 V2000
    1.4136   -1.3164   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3141   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.7368   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.8306   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.2386    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.4920   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.4935   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    2.2964    0.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    1.0872    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000    0.6172    1.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.6900    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -1.0248    1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.0610    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.1945   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.3985    0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.2456    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    3.4945    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    4.3266    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    3.9234    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    2.6676    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    2.2947    2.1091 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    1.8374    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.6012    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.1982    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.2202    0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.4929   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -2.6517    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -3.8924    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.0280   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -2.8822   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -1.6269   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.8093   -3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.1764   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.6081   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.2350   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    0.7115   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -1.7585   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.7622    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    3.4989   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -1.3096    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.9534    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    3.8511    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    5.3135    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    4.5753    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -2.5428    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -4.8022    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -5.0019   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -3.0136   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -0.7382   -2.0082 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  2  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
 20 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  2  0
 13  5  1  0
 25 14  1  0
 31 26  1  0
 13  9  2  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END


  Mrv1652309112113482D          

 31 35  0  0  0  0            999 V2000
    0.7145   -3.7125    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
    0.0000   -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 N   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
    0.0000    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
   -0.7145    1.2375    0.0000 F   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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   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
   -1.4289   -2.4750    0.0000 C   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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -3.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -5.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 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  2  0  0  0  0
 16 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253377

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(NC1=NC=NC2=C1NC=N2)C1=NC2=C(C(F)=CC=C2)C(=O)N1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)

> <INCHI_KEY>
IFSDAJWBUCMOAH-UHFFFAOYSA-N

> <FORMULA>
C22H18FN7O

> <MOLECULAR_WEIGHT>
415.432

> <EXACT_MASS>
415.155686391

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04959680218667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-3-phenyl-2-{1-[(7H-purin-6-yl)amino]propyl}-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.318626462666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.50266995112985

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.189846475493118

> <JCHEM_PKA_STRONGEST_BASIC>
2.7304287636529834

> <JCHEM_POLAR_SURFACE_AREA>
99.16000000000001

> <JCHEM_REFRACTIVITY>
118.45230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253377
     RDKit          3D
Idelalisib
 49 53  0  0  0  0  0  0  0  0999 V2000
    1.4136   -1.3164   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3141   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.7368   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.8306   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.2386    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.4920   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.4935   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    2.2964    0.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    1.0872    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000    0.6172    1.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.6900    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -1.0248    1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.0610    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.1945   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.3985    0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.2456    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    3.4945    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    4.3266    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    3.9234    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    2.6676    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    2.2947    2.1091 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    1.8374    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.6012    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.1982    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.2202    0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.4929   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -2.6517    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -3.8924    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.0280   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -2.8822   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -1.6269   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.8093   -3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.1764   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.6081   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.2350   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    0.7115   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -1.7585   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.7622    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    3.4989   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -1.3096    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.9534    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    3.8511    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    5.3135    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    4.5753    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -2.5428    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -4.8022    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -5.0019   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -3.0136   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -0.7382   -2.0082 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  2  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
 20 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  2  0
 13  5  1  0
 25 14  1  0
 31 26  1  0
 13  9  2  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  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       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.132  -7.224   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.037  -8.470   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -4.132  -9.716   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    8                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    3   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0253377
HETATM    1  C1  UNL     1       1.414  -1.316  -2.911  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.569  -0.314  -2.178  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.365  -0.737  -0.740  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.664  -0.831  -0.112  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.569   0.239   0.003  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.333   1.492  -0.466  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.220   2.493  -0.342  1.00  0.00           C  
HETATM    8  N3  UNL     1       4.409   2.296   0.266  1.00  0.00           N  
HETATM    9  C6  UNL     1       4.701   1.087   0.748  1.00  0.00           C  
HETATM   10  N4  UNL     1       5.800   0.617   1.392  1.00  0.00           N  
HETATM   11  C7  UNL     1       5.579  -0.690   1.664  1.00  0.00           C  
HETATM   12  N5  UNL     1       4.350  -1.025   1.190  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.797   0.061   0.623  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.560   0.194  -0.040  1.00  0.00           C  
HETATM   15  N6  UNL     1      -0.223   1.399   0.401  1.00  0.00           N  
HETATM   16  C10 UNL     1      -1.054   2.246   1.034  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.682   3.494   1.484  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.574   4.327   2.129  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.873   3.923   2.340  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.256   2.668   1.889  1.00  0.00           C  
HETATM   21  F1  UNL     1      -4.541   2.295   2.109  1.00  0.00           F  
HETATM   22  C15 UNL     1      -2.364   1.837   1.246  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.723   0.601   0.796  1.00  0.00           C  
HETATM   24  O1  UNL     1      -3.898   0.198   0.970  1.00  0.00           O  
HETATM   25  N7  UNL     1      -1.838  -0.220   0.159  1.00  0.00           N  
HETATM   26  C17 UNL     1      -2.302  -1.493  -0.275  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.035  -2.652   0.435  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.465  -3.892   0.048  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.208  -4.028  -1.109  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.488  -2.882  -1.835  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.044  -1.627  -1.430  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.815  -0.809  -3.818  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.760  -2.176  -3.175  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.244  -1.608  -2.230  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.432  -0.235  -2.687  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.983   0.711  -2.236  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.079  -1.759  -0.770  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.981  -1.762   0.301  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.010   3.499  -0.727  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.298  -1.310   2.175  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.918  -1.953   1.256  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.322   3.851   1.342  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.298   5.314   2.490  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.550   4.575   2.838  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.454  -2.543   1.339  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.257  -4.802   0.602  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.567  -5.002  -1.447  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.067  -3.014  -2.731  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.270  -0.738  -2.008  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   14   37
CONECT    4    5   38
CONECT    5    6    6   13
CONECT    6    7
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10   13   13
CONECT   10   11   11
CONECT   11   12   40
CONECT   12   13   41
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   44
CONECT   20   21   22   22
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   27   31
CONECT   27   28   45
CONECT   28   29   29   46
CONECT   29   30   47
CONECT   30   31   31   48
CONECT   31   49
END

HMDB0253377
     RDKit          3D
Idelalisib
 49 53  0  0  0  0  0  0  0  0999 V2000
    1.4136   -1.3164   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3141   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.7368   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.8306   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.2386    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.4920   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.4935   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    2.2964    0.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    1.0872    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000    0.6172    1.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.6900    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -1.0248    1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.0610    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.1945   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.3985    0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.2456    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    3.4945    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    4.3266    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    3.9234    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    2.6676    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    2.2947    2.1091 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    1.8374    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.6012    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.1982    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.2202    0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.4929   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -2.6517    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -3.8924    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.0280   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -2.8822   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -1.6269   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.8093   -3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.1764   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.6081   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.2350   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    0.7115   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -1.7585   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.7622    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    3.4989   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -1.3096    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.9534    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    3.8511    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    5.3135    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    4.5753    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -2.5428    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -4.8022    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -5.0019   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -3.0136   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -0.7382   -2.0082 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  2  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
 20 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  2  0
 13  5  1  0
 25 14  1  0
 31 26  1  0
 13  9  2  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈FN₇O

Average Molecular Weight

415.432

Monoisotopic Molecular Weight

415.155686391

IUPAC Name

5-fluoro-3-phenyl-2-{1-[(7H-purin-6-yl)amino]propyl}-3,4-dihydroquinazolin-4-one

Traditional Name

5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

CAS Registry Number

Not Available

SMILES

CCC(NC1=NC=NC2=C1NC=N2)C1=NC2=C(C(F)=CC=C2)C(=O)N1C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)

InChI Key

IFSDAJWBUCMOAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Quinazoline
Aminopyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Azole
Vinylogous halide
Heteroaromatic compound
Lactam
Azacycle
Organic oxide
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen 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	ALOGPS
logP	3.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.45 m³·mol⁻¹	ChemAxon
Polarizability	41.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.322	30932474
DeepCCS	[M-H]-	188.927	30932474
DeepCCS	[M-2H]-	222.163	30932474
DeepCCS	[M+Na]+	197.235	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idelalisib	CCC(NC1=NC=NC2=C1NC=N2)C1=NC2=C(C(F)=CC=C2)C(=O)N1C1=CC=CC=C1	4404.1	Standard polar	33892256
Idelalisib	CCC(NC1=NC=NC2=C1NC=N2)C1=NC2=C(C(F)=CC=C2)C(=O)N1C1=CC=CC=C1	3685.4	Standard non polar	33892256
Idelalisib	CCC(NC1=NC=NC2=C1NC=N2)C1=NC2=C(C(F)=CC=C2)C(=O)N1C1=CC=CC=C1	3831.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Idelalisib,1TMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C	3675.8	Semi standard non polar	33892256
Idelalisib,1TMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C	3255.8	Standard non polar	33892256
Idelalisib,1TMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C	4900.1	Standard polar	33892256
Idelalisib,1TMS,isomer #2	CCC(NC1=NC=NC2=C1N([Si](C)(C)C)C=N2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	3754.1	Semi standard non polar	33892256
Idelalisib,1TMS,isomer #2	CCC(NC1=NC=NC2=C1N([Si](C)(C)C)C=N2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	3215.5	Standard non polar	33892256
Idelalisib,1TMS,isomer #2	CCC(NC1=NC=NC2=C1N([Si](C)(C)C)C=N2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	4964.8	Standard polar	33892256
Idelalisib,2TMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C	3723.4	Semi standard non polar	33892256
Idelalisib,2TMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C	3050.7	Standard non polar	33892256
Idelalisib,2TMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C	4534.0	Standard polar	33892256
Idelalisib,1TBDMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C	3832.7	Semi standard non polar	33892256
Idelalisib,1TBDMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C	3458.7	Standard non polar	33892256
Idelalisib,1TBDMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C	4904.3	Standard polar	33892256
Idelalisib,1TBDMS,isomer #2	CCC(NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	3912.0	Semi standard non polar	33892256
Idelalisib,1TBDMS,isomer #2	CCC(NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	3391.8	Standard non polar	33892256
Idelalisib,1TBDMS,isomer #2	CCC(NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1	4992.2	Standard polar	33892256
Idelalisib,2TBDMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	4065.4	Semi standard non polar	33892256
Idelalisib,2TBDMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3606.9	Standard non polar	33892256
Idelalisib,2TBDMS,isomer #1	CCC(C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	4620.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Idelalisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1639000000-61209f1c436d3ab9d2cc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idelalisib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Idelalisib 10V, Positive-QTOF	splash10-014i-0000900000-93bb13a3d43523262333	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idelalisib 20V, Positive-QTOF	splash10-014i-0000900000-787119136d4b7823f332	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idelalisib 40V, Positive-QTOF	splash10-05n4-2943000000-947118292747c3da4b12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idelalisib 10V, Negative-QTOF	splash10-03di-0000900000-517c24087e99c36a6a25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idelalisib 20V, Negative-QTOF	splash10-03di-0206900000-896ef6a33366bac7b4b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idelalisib 40V, Negative-QTOF	splash10-000f-7593100000-b3981d1e054902c294a4	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

9829304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Idelalisib

METLIN ID

Not Available

PubChem Compound

11654566

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 Idelalisib (HMDB0253377)

MOL for HMDB0253377 (Idelalisib)

3D MOL for HMDB0253377 (Idelalisib)

3D SDF for HMDB0253377 (Idelalisib)

3D-SDF for HMDB0253377 (Idelalisib)

PDB for HMDB0253377 (Idelalisib)

3D PDB for HMDB0253377 (Idelalisib)

SMILES for HMDB0253377 (Idelalisib)

INCHI for HMDB0253377 (Idelalisib)

Structure for HMDB0253377 (Idelalisib)

3D Structure for HMDB0253377 (Idelalisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra