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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:53:58 UTC

Update Date

2021-09-26 22:58:50 UTC

HMDB ID

HMDB0248513

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apitolisib

Description

Apitolisib belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on Apitolisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apitolisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apitolisib 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

  Mrv1652309112103542D          

 35 39  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
  8 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
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0248513
     RDKit          3D
Apitolisib
 65 69  0  0  0  0  0  0  0  0999 V2000
    1.0142    0.8684    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.0968    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -1.3752    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -2.0759    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -1.4791    0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.3499    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491   -2.1767    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554   -0.8122   -0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -0.0455    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680   -0.5861    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    1.3280   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    1.2692   -1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219    1.8190    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.3653   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -1.2406   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -2.0996   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.7484    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.5487   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -1.6485   -0.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -2.6267   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -3.7616   -1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -3.1796   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -2.4722   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -1.7243   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.6476   -0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.6124    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    2.9024    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    3.1057    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    4.2606    0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8271    6.4932    1.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1717    3.9355    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2370    0.2229    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.7677    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.0781    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3675    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -3.1307    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.3011    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.1075    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -3.4057    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -2.8705   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -2.3344    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    2.0423   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.0892   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    2.2494   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    0.4867   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    2.8230    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.3624   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    0.6651   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -2.2356   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.7919   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -2.2404   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -3.0940   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -4.1928   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -4.4828   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2110   -1.7519   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -3.2022   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -2.2647    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -0.6792    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    2.2986   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818    6.8018    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1316    3.8289    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
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 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
  3 16  1  0
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 28 29  1  0
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 32 33  2  0
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 34 35  2  0
 35  2  1  0
 15  5  1  0
 35 17  1  0
 24 19  1  0
 33 27  1  0
  1 36  1  0
  1 37  1  0
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  4 39  1  0
  4 40  1  0
  6 41  1  0
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 33 65  1  0
M  END

  Mrv1652309112103542D          

 35 39  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 24  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248513

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=O)N1CCN(CC2=C(C)C3=C(S2)C(=NC(=N3)C2=CN=C(N)N=C2)N2CCOCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)

> <INCHI_KEY>
YOVVNQKCSKSHKT-UHFFFAOYSA-N

> <FORMULA>
C23H30N8O3S

> <MOLECULAR_WEIGHT>
498.61

> <EXACT_MASS>
498.216158032

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06179285319664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.521232220666667

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.81402312044283

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.472438444644485

> <JCHEM_PKA_STRONGEST_BASIC>
6.764759176971546

> <JCHEM_POLAR_SURFACE_AREA>
133.82999999999998

> <JCHEM_REFRACTIVITY>
146.1142

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248513
     RDKit          3D
Apitolisib
 65 69  0  0  0  0  0  0  0  0999 V2000
    1.0142    0.8684    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.0968    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -1.3752    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -2.0759    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -1.4791    0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.3499    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491   -2.1767    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554   -0.8122   -0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -0.0455    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680   -0.5861    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    1.3280   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    1.2692   -1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219    1.8190    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.3653   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -1.2406   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -2.0996   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.7484    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.5487   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -1.6485   -0.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -2.6267   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -3.7616   -1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -3.1796   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -2.4722   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -1.7243   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.6476   -0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.6124    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    2.9024    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    3.1057    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    4.2606    0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    5.2564    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271    6.4932    1.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    5.0845    1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    3.9355    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    1.4467    0.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.2229    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.7677    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.0781    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3675    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -3.1307    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.3011    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.1075    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -3.4057    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -2.8705   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -2.3344    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    2.0423   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.0892   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    2.2494   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    0.4867   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    2.8230    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.3624   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    0.6651   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -2.2356   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.7919   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -2.2404   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -3.0940   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -4.1928   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -4.4828   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2110   -1.7519   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -3.2022   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -2.2647    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -0.6792    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    2.2986   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818    6.8018    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    7.1093    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    3.8289    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
  9 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  2  0
 35  2  1  0
 15  5  1  0
 35 17  1  0
 24 19  1  0
 33 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 28 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  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      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.268  -2.549   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.530  -7.463   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.531   2.547   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.865   0.237   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.199   2.547   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.483   0.031   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.793   1.365   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -5.023   2.698   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.483   2.698   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.713   1.365   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.793   4.032   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.333   4.032   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.023   5.366   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.793   6.699   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.483   5.366   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    8   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24    3   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0248513
HETATM    1  C1  UNL     1       1.014   0.868   1.587  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.026  -0.097   0.929  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.448  -1.375   0.688  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.687  -2.076   1.059  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.915  -1.479   0.678  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.010  -2.350   1.150  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.249  -2.177   0.338  1.00  0.00           C  
HETATM    8  N2  UNL     1       5.355  -0.812  -0.190  1.00  0.00           N  
HETATM    9  C7  UNL     1       6.488  -0.045   0.141  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.368  -0.586   0.919  1.00  0.00           O  
HETATM   11  C8  UNL     1       6.778   1.328  -0.318  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.235   1.269  -1.793  1.00  0.00           C  
HETATM   13  O2  UNL     1       7.922   1.819   0.368  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.261  -0.365  -0.990  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.031  -1.241  -0.728  1.00  0.00           C  
HETATM   16  S1  UNL     1      -0.925  -2.100  -0.018  1.00  0.00           S  
HETATM   17  C12 UNL     1      -2.001  -0.748   0.016  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.313  -0.549  -0.381  1.00  0.00           C  
HETATM   19  N3  UNL     1      -4.093  -1.648  -0.835  1.00  0.00           N  
HETATM   20  C14 UNL     1      -3.710  -2.627  -1.790  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.734  -3.762  -1.754  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.959  -3.180  -2.101  1.00  0.00           O  
HETATM   23  C16 UNL     1      -6.430  -2.472  -1.009  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.418  -1.724  -0.224  1.00  0.00           C  
HETATM   25  N4  UNL     1      -3.900   0.648  -0.232  1.00  0.00           N  
HETATM   26  C18 UNL     1      -3.122   1.612   0.329  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.786   2.902   0.569  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.095   3.106   0.205  1.00  0.00           C  
HETATM   29  N5  UNL     1      -5.752   4.261   0.485  1.00  0.00           N  
HETATM   30  C21 UNL     1      -5.129   5.256   1.143  1.00  0.00           C  
HETATM   31  N6  UNL     1      -5.827   6.493   1.446  1.00  0.00           N  
HETATM   32  N7  UNL     1      -3.856   5.085   1.506  1.00  0.00           N  
HETATM   33  C22 UNL     1      -3.172   3.935   1.236  1.00  0.00           C  
HETATM   34  N8  UNL     1      -1.877   1.447   0.719  1.00  0.00           N  
HETATM   35  C23 UNL     1      -1.237   0.223   0.580  1.00  0.00           C  
HETATM   36  H1  UNL     1       0.483   1.768   1.962  1.00  0.00           H  
HETATM   37  H2  UNL     1       1.768   1.078   0.809  1.00  0.00           H  
HETATM   38  H3  UNL     1       1.540   0.367   2.429  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.616  -3.131   0.604  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.741  -2.301   2.176  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.205  -2.107   2.211  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.711  -3.406   1.112  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.381  -2.871  -0.509  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.131  -2.334   1.023  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.955   2.042  -0.221  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.366   1.089  -2.433  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.688   2.249  -2.010  1.00  0.00           H  
HETATM   48  H13 UNL     1       7.972   0.487  -1.933  1.00  0.00           H  
HETATM   49  H14 UNL     1       7.884   2.823   0.258  1.00  0.00           H  
HETATM   50  H15 UNL     1       4.465  -0.362  -2.067  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.968   0.665  -0.665  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.166  -2.236  -1.213  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.096  -0.792  -1.078  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.603  -2.240  -2.844  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.735  -3.094  -1.478  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.730  -4.193  -0.725  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.450  -4.483  -2.525  1.00  0.00           H  
HETATM   58  H23 UNL     1      -7.211  -1.752  -1.392  1.00  0.00           H  
HETATM   59  H24 UNL     1      -6.985  -3.202  -0.378  1.00  0.00           H  
HETATM   60  H25 UNL     1      -5.266  -2.265   0.758  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.777  -0.679   0.039  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.594   2.299  -0.336  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.682   6.802   0.971  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.423   7.109   2.200  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.132   3.829   1.527  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   35
CONECT    3    4   16
CONECT    4    5   39   40
CONECT    5    6   15
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   14
CONECT    9   10   10   11
CONECT   11   12   13   45
CONECT   12   46   47   48
CONECT   13   49
CONECT   14   15   50   51
CONECT   15   52   53
CONECT   16   17
CONECT   17   18   18   35
CONECT   18   19   25
CONECT   19   20   24
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23
CONECT   23   24   58   59
CONECT   24   60   61
CONECT   25   26   26
CONECT   26   27   34
CONECT   27   28   28   33
CONECT   28   29   62
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   63   64
CONECT   32   33   33
CONECT   33   65
CONECT   34   35   35
END

HMDB0248513
     RDKit          3D
Apitolisib
 65 69  0  0  0  0  0  0  0  0999 V2000
    1.0142    0.8684    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.0968    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -1.3752    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -2.0759    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -1.4791    0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.3499    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491   -2.1767    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554   -0.8122   -0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -0.0455    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680   -0.5861    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    1.3280   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    1.2692   -1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219    1.8190    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.3653   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -1.2406   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -2.0996   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.7484    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.5487   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -1.6485   -0.8348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -2.6267   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -3.7616   -1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -3.1796   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -2.4722   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -1.7243   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.6476   -0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.6124    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    2.9024    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    3.1057    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    4.2606    0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    5.2564    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271    6.4932    1.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    5.0845    1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    3.9355    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    1.4467    0.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.2229    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.7677    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.0781    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3675    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -3.1307    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.3011    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -2.1075    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -3.4057    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -2.8705   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -2.3344    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    2.0423   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.0892   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    2.2494   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    0.4867   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    2.8230    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.3624   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    0.6651   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -2.2356   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.7919   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -2.2404   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -3.0940   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -4.1928   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -4.4828   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2110   -1.7519   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -3.2022   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -2.2647    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -0.6792    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    2.2986   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818    6.8018    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    7.1093    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    3.8289    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
  9 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  2  0
 35  2  1  0
 15  5  1  0
 35 17  1  0
 24 19  1  0
 33 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 28 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀N₈O₃S

Average Molecular Weight

498.61

Monoisotopic Molecular Weight

498.216158032

IUPAC Name

1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

Traditional Name

1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)N1CCN(CC2=C(C)C3=C(S2)C(=NC(=N3)C2=CN=C(N)N=C2)N2CCOCC2)CC1

InChI Identifier

InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)

InChI Key

YOVVNQKCSKSHKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyrimidines

Sub Class

Not Available

Direct Parent

Thienopyrimidines

Alternative Parents

Substituents

Thienopyrimidine
Dialkylarylamine
Aminopyrimidine
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Morpholine
Oxazinane
Piperazine
Pyrimidine
Imidolactam
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiophene
Carboxamide group
Amino acid or derivatives
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Azacycle
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organic oxygen compound
Amine
Organonitrogen compound
Alcohol
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
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)

Source

Exogenous

Exogenous (HMDB: HMDB0248513)

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	0.94	ALOGPS
logP	1.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.47	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	146.11 m³·mol⁻¹	ChemAxon
Polarizability	54.06 Å³	ChemAxon
Number of Rings	5	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]+	223.852	30932474
DeepCCS	[M-H]-	221.457	30932474
DeepCCS	[M-2H]-	254.341	30932474
DeepCCS	[M+Na]+	229.765	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	199.1	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apitolisib	CC(O)C(=O)N1CCN(CC2=C(C)C3=C(S2)C(=NC(=N3)C2=CN=C(N)N=C2)N2CCOCC2)CC1	3916.1	Standard polar	33892256
Apitolisib	CC(O)C(=O)N1CCN(CC2=C(C)C3=C(S2)C(=NC(=N3)C2=CN=C(N)N=C2)N2CCOCC2)CC1	4298.1	Standard non polar	33892256
Apitolisib	CC(O)C(=O)N1CCN(CC2=C(C)C3=C(S2)C(=NC(=N3)C2=CN=C(N)N=C2)N2CCOCC2)CC1	4789.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apitolisib,2TMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	4488.4	Semi standard non polar	33892256
Apitolisib,2TMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	4246.3	Standard non polar	33892256
Apitolisib,2TMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	6413.6	Standard polar	33892256
Apitolisib,2TMS,isomer #2	CC1=C(CN2CCN(C(=O)C(C)O)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4511.3	Semi standard non polar	33892256
Apitolisib,2TMS,isomer #2	CC1=C(CN2CCN(C(=O)C(C)O)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4293.0	Standard non polar	33892256
Apitolisib,2TMS,isomer #2	CC1=C(CN2CCN(C(=O)C(C)O)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	6256.5	Standard polar	33892256
Apitolisib,3TMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4433.5	Semi standard non polar	33892256
Apitolisib,3TMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4261.1	Standard non polar	33892256
Apitolisib,3TMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	5785.6	Standard polar	33892256
Apitolisib,2TBDMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C(C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	4820.4	Semi standard non polar	33892256
Apitolisib,2TBDMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C(C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	4614.7	Standard non polar	33892256
Apitolisib,2TBDMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C(C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	6281.5	Standard polar	33892256
Apitolisib,2TBDMS,isomer #2	CC1=C(CN2CCN(C(=O)C(C)O)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4834.7	Semi standard non polar	33892256
Apitolisib,2TBDMS,isomer #2	CC1=C(CN2CCN(C(=O)C(C)O)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4640.7	Standard non polar	33892256
Apitolisib,2TBDMS,isomer #2	CC1=C(CN2CCN(C(=O)C(C)O)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	6097.7	Standard polar	33892256
Apitolisib,3TBDMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C(C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4875.0	Semi standard non polar	33892256
Apitolisib,3TBDMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C(C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4741.2	Standard non polar	33892256
Apitolisib,3TBDMS,isomer #1	CC1=C(CN2CCN(C(=O)C(C)O[Si](C)(C)C(C)(C)C)CC2)SC2=C(N3CCOCC3)N=C(C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	5693.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apitolisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufs-6104900000-c2c504274901e275f97c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apitolisib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apitolisib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apitolisib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apitolisib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apitolisib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apitolisib 10V, Positive-QTOF	splash10-0002-0000900000-1041eb83a9a0517204a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apitolisib 20V, Positive-QTOF	splash10-0007-0009800000-042119a0c2a53a11dbf3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apitolisib 40V, Positive-QTOF	splash10-0006-2019200000-390b20fad8b4800b8c0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apitolisib 10V, Negative-QTOF	splash10-0002-0000900000-5b49ff20281a4c96f41a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apitolisib 20V, Negative-QTOF	splash10-0udj-0100900000-a2176d006b91f002c574	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apitolisib 40V, Negative-QTOF	splash10-01tc-1017900000-6150a0f66b477759ebdd	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

28424163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66694608

PDB ID

Not Available

ChEBI ID

93753

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 Apitolisib (HMDB0248513)

MOL for HMDB0248513 (Apitolisib)

3D MOL for HMDB0248513 (Apitolisib)

3D SDF for HMDB0248513 (Apitolisib)

3D-SDF for HMDB0248513 (Apitolisib)

PDB for HMDB0248513 (Apitolisib)

3D PDB for HMDB0248513 (Apitolisib)

SMILES for HMDB0248513 (Apitolisib)

INCHI for HMDB0248513 (Apitolisib)

Structure for HMDB0248513 (Apitolisib)

3D Structure for HMDB0248513 (Apitolisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra