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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:15:18 UTC

Update Date

2021-09-26 23:07:53 UTC

HMDB ID

HMDB0254107

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Linsitinib

Description

Linsitinib, also known as OSI 906, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on Linsitinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Linsitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Linsitinib 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

  Mrv1652309112115152D          

 32 37  0  0  0  0            999 V2000
   -2.8366   -5.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -4.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    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
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -0.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.0833    0.0000 N   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -0.4125    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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 N   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -4.7572    0.0000 O   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  1  0  0  0  0
  2  5  1  0  0  0  0
  4  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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 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
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

HMDB0254107
     RDKit          3D
Linsitinib
 55 60  0  0  0  0  0  0  0  0999 V2000
    5.9164   -2.3411    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -0.9676    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -0.6946    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.7202   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.6349   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.9023   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.0737    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.6814    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.0804    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -0.5092    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.1144    2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.1262    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -1.7146    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.7037    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -1.1321   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -1.1004   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235   -0.4976   -2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -0.4545   -3.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770   -1.0116   -3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443   -1.6131   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -1.6548   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.5598   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -0.5570    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.0416   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.9465   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    3.0189   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.9903   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1565   -0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    4.2975   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    3.2208   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    2.0594   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    0.1594    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -3.0983    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -2.4282    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -2.5375    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -0.1958    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6009   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.3981   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    1.4819   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -0.4892    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.5819    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.1613    2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -2.1712    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.0479   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.0180   -4.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -0.9675   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9137   -2.0503   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -2.1366    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.4729   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    2.8730    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    3.0939   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    5.2404   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    3.3027   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.2724    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    0.8628    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  5 32  1  0
 32  2  1  0
 31  6  1  0
 24  9  1  0
 31 25  1  0
 23 12  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
M  END

  Mrv1652309112115152D          

 32 37  0  0  0  0            999 V2000
   -2.8366   -5.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -4.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    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
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -0.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.0833    0.0000 N   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -0.4125    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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 N   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -4.7572    0.0000 O   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  1  0  0  0  0
  2  5  1  0  0  0  0
  4  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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 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
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254107

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CC(C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)

> <INCHI_KEY>
PKCDDUHJAFVJJB-UHFFFAOYSA-N

> <FORMULA>
C26H23N5O

> <MOLECULAR_WEIGHT>
421.504

> <EXACT_MASS>
421.190260381

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.97494486687524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.4243585999999997

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.84909058028354

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.234657174513174

> <JCHEM_PKA_STRONGEST_BASIC>
6.023259032943836

> <JCHEM_POLAR_SURFACE_AREA>
89.33

> <JCHEM_REFRACTIVITY>
125.39200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254107
     RDKit          3D
Linsitinib
 55 60  0  0  0  0  0  0  0  0999 V2000
    5.9164   -2.3411    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -0.9676    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -0.6946    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.7202   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.6349   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.9023   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.0737    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.6814    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.0804    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -0.5092    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.1144    2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.1262    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -1.7146    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.7037    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -1.1321   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -1.1004   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235   -0.4976   -2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -0.4545   -3.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770   -1.0116   -3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443   -1.6131   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -1.6548   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.5598   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -0.5570    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.0416   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.9465   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    3.0189   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.9903   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1565   -0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    4.2975   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    3.2208   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    2.0594   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    0.1594    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -3.0983    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -2.4282    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -2.5375    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -0.1958    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6009   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.3981   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    1.4819   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -0.4892    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.5819    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.1613    2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -2.1712    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.0479   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.0180   -4.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -0.9675   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9137   -2.0503   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -2.1366    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.4729   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    2.8730    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    3.0939   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    5.2404   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    3.3027   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.2724    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    0.8628    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  5 32  1  0
 32  2  1  0
 31  6  1  0
 24  9  1  0
 31 25  1  0
 23 12  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  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      -5.295  -9.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.847  -8.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.399  -6.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.961  -6.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.409  -7.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.828  -4.612   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.074  -2.454   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.105  -3.598   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.611  -3.278   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.087  -1.813   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.056  -0.669   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.550  -0.989   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.520   0.155   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.285  -8.880   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    2                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    8   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   18                                                       
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0254107
HETATM    1  C1  UNL     1       5.916  -2.341   0.944  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.134  -0.968   0.360  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.470  -0.695   0.178  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.230  -0.720  -0.815  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.908   0.635  -0.234  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.438   0.902  -0.115  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.477   0.074   0.315  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.253   0.681   0.277  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.020   0.080   0.691  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.126  -0.509   1.939  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.273  -1.114   2.384  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.377  -1.126   1.524  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.563  -1.715   1.901  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.632  -1.704   1.017  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.575  -1.132  -0.229  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.675  -1.100  -1.185  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.523  -0.498  -2.427  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.547  -0.454  -3.347  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.777  -1.012  -3.076  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.944  -1.613  -1.850  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.901  -1.655  -0.917  1.00  0.00           C  
HETATM   22  N2  UNL     1      -3.385  -0.560  -0.568  1.00  0.00           N  
HETATM   23  C20 UNL     1      -2.334  -0.557   0.271  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.134   0.042  -0.119  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.497   1.947  -0.202  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.670   3.019  -0.448  1.00  0.00           C  
HETATM   27  N3  UNL     1      -0.729   2.990  -0.209  1.00  0.00           N  
HETATM   28  N4  UNL     1       1.214   4.156  -0.919  1.00  0.00           N  
HETATM   29  C24 UNL     1       2.521   4.297  -1.159  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.333   3.221  -0.908  1.00  0.00           C  
HETATM   31  N5  UNL     1       2.837   2.059  -0.436  1.00  0.00           N  
HETATM   32  C26 UNL     1       5.454   0.159   1.099  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.121  -3.098   0.155  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.854  -2.428   1.271  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.572  -2.538   1.807  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.827  -0.196   0.972  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.826  -0.601  -1.743  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.357  -1.398  -0.893  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.477   1.482  -0.614  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.732  -0.489   2.583  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.364  -1.582   3.368  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.613  -2.161   2.871  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.561  -2.171   1.328  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.552  -0.048  -2.663  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.418   0.018  -4.312  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.576  -0.968  -3.818  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.914  -2.050  -1.640  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.088  -2.137   0.022  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.088   0.473  -1.108  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.157   2.873   0.738  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.356   3.094  -1.041  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.923   5.240  -1.543  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.396   3.303  -1.092  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.649  -0.272   1.758  1.00  0.00           H  
HETATM   55  H23 UNL     1       6.115   0.863   1.618  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   32
CONECT    3   36
CONECT    4    5   37   38
CONECT    5    6   32   39
CONECT    6    7    7   31
CONECT    7    8
CONECT    8    9   25   25
CONECT    9   10   10   24
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   23
CONECT   13   14   14   42
CONECT   14   15   43
CONECT   15   16   22   22
CONECT   16   17   17   21
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   48
CONECT   22   23
CONECT   23   24   24
CONECT   24   49
CONECT   25   26   31
CONECT   26   27   28   28
CONECT   27   50   51
CONECT   28   29
CONECT   29   30   30   52
CONECT   30   31   53
CONECT   32   54   55
END

HMDB0254107
     RDKit          3D
Linsitinib
 55 60  0  0  0  0  0  0  0  0999 V2000
    5.9164   -2.3411    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -0.9676    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -0.6946    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.7202   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.6349   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.9023   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.0737    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.6814    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.0804    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -0.5092    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.1144    2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.1262    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -1.7146    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.7037    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -1.1321   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -1.1004   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235   -0.4976   -2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -0.4545   -3.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770   -1.0116   -3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443   -1.6131   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009   -1.6548   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.5598   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -0.5570    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.0416   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.9465   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    3.0189   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.9903   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1565   -0.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    4.2975   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    3.2208   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    2.0594   -0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    0.1594    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -3.0983    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -2.4282    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -2.5375    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -0.1958    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6009   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.3981   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    1.4819   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -0.4892    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.5819    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.1613    2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -2.1712    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.0479   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.0180   -4.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5763   -0.9675   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9137   -2.0503   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -2.1366    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.4729   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    2.8730    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    3.0939   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    5.2404   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    3.3027   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.2724    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    0.8628    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  5 32  1  0
 32  2  1  0
 31  6  1  0
 24  9  1  0
 31 25  1  0
 23 12  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 29 52  1  0
 30 53  1  0
 32 54  1  0
 32 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(8-Amino-1-(2-phenylquinolin-7-yl)imidazo(1,5-a)pyrazin-3-yl)-1-methylcyclobutanol	HMDB
OSI 906	HMDB
OSI-906	HMDB

Chemical Formula

C₂₆H₂₃N₅O

Average Molecular Weight

421.504

Monoisotopic Molecular Weight

421.190260381

IUPAC Name

3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol

Traditional Name

3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol

CAS Registry Number

Not Available

SMILES

CC1(O)CC(C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)

InChI Key

PKCDDUHJAFVJJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
2-phenylpyridine
Imidazo[1,5-a]pyrazine
Aminopyrazine
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyridine
Pyrazine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tertiary alcohol
Cyclobutanol
Azacycle
Organonitrogen compound
Primary amine
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254107)

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	4.32	ALOGPS
logP	3.42	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	15.23	ChemAxon
pKa (Strongest Basic)	6.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.39 m³·mol⁻¹	ChemAxon
Polarizability	47.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.766	30932474
DeepCCS	[M-H]-	196.37	30932474
DeepCCS	[M-2H]-	229.253	30932474
DeepCCS	[M+Na]+	204.678	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linsitinib	CC1(O)CC(C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1	5498.1	Standard polar	33892256
Linsitinib	CC1(O)CC(C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1	4075.7	Standard non polar	33892256
Linsitinib	CC1(O)CC(C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1	4462.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linsitinib,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N[Si](C)(C)C)=NC=CN23)C1	4246.0	Semi standard non polar	33892256
Linsitinib,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N[Si](C)(C)C)=NC=CN23)C1	4037.9	Standard non polar	33892256
Linsitinib,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N[Si](C)(C)C)=NC=CN23)C1	5152.6	Standard polar	33892256
Linsitinib,2TMS,isomer #2	CC1(O)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=CN23)C1	4250.4	Semi standard non polar	33892256
Linsitinib,2TMS,isomer #2	CC1(O)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=CN23)C1	4226.4	Standard non polar	33892256
Linsitinib,2TMS,isomer #2	CC1(O)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=CN23)C1	5055.2	Standard polar	33892256
Linsitinib,3TMS,isomer #1	CC1(O[Si](C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=CN23)C1	4168.9	Semi standard non polar	33892256
Linsitinib,3TMS,isomer #1	CC1(O[Si](C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=CN23)C1	4113.1	Standard non polar	33892256
Linsitinib,3TMS,isomer #1	CC1(O[Si](C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=CN23)C1	4772.3	Standard polar	33892256
Linsitinib,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N[Si](C)(C)C(C)(C)C)=NC=CN23)C1	4575.7	Semi standard non polar	33892256
Linsitinib,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N[Si](C)(C)C(C)(C)C)=NC=CN23)C1	4498.0	Standard non polar	33892256
Linsitinib,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N[Si](C)(C)C(C)(C)C)=NC=CN23)C1	5145.4	Standard polar	33892256
Linsitinib,2TBDMS,isomer #2	CC1(O)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=CN23)C1	4586.2	Semi standard non polar	33892256
Linsitinib,2TBDMS,isomer #2	CC1(O)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=CN23)C1	4711.8	Standard non polar	33892256
Linsitinib,2TBDMS,isomer #2	CC1(O)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=CN23)C1	5055.6	Standard polar	33892256
Linsitinib,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=CN23)C1	4665.7	Semi standard non polar	33892256
Linsitinib,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=CN23)C1	4792.1	Standard non polar	33892256
Linsitinib,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=CN23)C1	4830.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Linsitinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8009600000-680f3eee5e6f324f3006	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linsitinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linsitinib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linsitinib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linsitinib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linsitinib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Linsitinib 10V, Positive-QTOF	splash10-00di-0000900000-ef63a6923706fd90b781	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linsitinib 20V, Positive-QTOF	splash10-00di-0000900000-130e55ac7bf3e0279b29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linsitinib 40V, Positive-QTOF	splash10-03di-2109100000-fc9a7849e5d174856db2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linsitinib 10V, Negative-QTOF	splash10-00di-0000900000-4f17dfb34bedf157d07b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linsitinib 20V, Negative-QTOF	splash10-00di-0000900000-94176b258b9222c82309	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linsitinib 40V, Negative-QTOF	splash10-000i-0009000000-a26ffaf38dc028169d61	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

9815131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Linsitinib

METLIN ID

Not Available

PubChem Compound

11640390

PDB ID

Not Available

ChEBI ID

91402

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 Linsitinib (HMDB0254107)

MOL for HMDB0254107 (Linsitinib)

3D MOL for HMDB0254107 (Linsitinib)

3D SDF for HMDB0254107 (Linsitinib)

3D-SDF for HMDB0254107 (Linsitinib)

PDB for HMDB0254107 (Linsitinib)

3D PDB for HMDB0254107 (Linsitinib)

SMILES for HMDB0254107 (Linsitinib)

INCHI for HMDB0254107 (Linsitinib)

Structure for HMDB0254107 (Linsitinib)

3D Structure for HMDB0254107 (Linsitinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra