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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:31:47 UTC

Update Date

2021-09-26 23:05:17 UTC

HMDB ID

HMDB0252603

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Galunisertib

Description

Galunisertib, also known as ly 2157299, belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups. Galunisertib is a strong basic compound (based on its pKa). A pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolopyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. This compound has been identified in human blood as reported by (PMID: 31557052 ). Galunisertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Galunisertib 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

  Mrv1652310201622592D          

 28 32  0  0  0  0            999 V2000
   -2.5797   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    0.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    1.3099    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
   -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 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
    0.7145   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0252603
     RDKit          3D
Galunisertib
 47 51  0  0  0  0  0  0  0  0999 V2000
    2.8459   -3.9630   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.9518   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -3.2998    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.3891    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.0899    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.7284    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.6568    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.7005    0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    2.8352   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.5234   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    1.1599   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.3488   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.1241   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.6384   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -1.1955   -2.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.9909   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.5828   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.3809    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.6240    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -0.4213    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -0.9969    3.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.2548    3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.0374    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.2363   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    3.7743   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    4.8195   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    4.2611   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -1.6649   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -4.9506   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -3.6904   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -3.9055   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -4.3134    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.6482    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.3514    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.5771   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -0.7518   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -2.1721   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -1.8412    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3730    4.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -1.9902    3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.5606    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    4.0101   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    3.7785   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    4.8007    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    5.8146   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    4.6112    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    4.5679   -0.8202 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  2  0
 28  2  1  0
 11  7  1  0
 24 12  1  0
 27  9  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END

  Mrv1652310201622592D          

 28 32  0  0  0  0            999 V2000
   -2.5797   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    0.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    1.3099    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
   -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 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
    0.7145   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252603

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C1=NN2CCCC2=C1C1=C2C=C(C=CC2=NC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)

> <INCHI_KEY>
IVRXNBXKWIJUQB-UHFFFAOYSA-N

> <FORMULA>
C22H19N5O

> <MOLECULAR_WEIGHT>
369.428

> <EXACT_MASS>
369.158960252

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49555450686644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6378007756666673

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.581795861330761

> <JCHEM_PKA_STRONGEST_BASIC>
3.362285274257005

> <JCHEM_POLAR_SURFACE_AREA>
86.69

> <JCHEM_REFRACTIVITY>
117.86619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252603
     RDKit          3D
Galunisertib
 47 51  0  0  0  0  0  0  0  0999 V2000
    2.8459   -3.9630   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.9518   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -3.2998    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.3891    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.0899    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.7284    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.6568    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.7005    0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    2.8352   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.5234   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    1.1599   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.3488   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.1241   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.6384   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -1.1955   -2.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.9909   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.5828   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.3809    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.6240    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -0.4213    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -0.9969    3.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.2548    3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.0374    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.2363   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    3.7743   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    4.8195   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    4.2611   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -1.6649   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -4.9506   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -3.6904   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -3.9055   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -4.3134    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.6482    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.3514    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.5771   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -0.7518   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -2.1721   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -1.8412    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3730    4.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -1.9902    3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.5606    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    4.0101   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    3.7785   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    4.8007    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    5.8146   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    4.6112    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    4.5679   -0.8202 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  2  0
 28  2  1  0
 11  7  1  0
 24 12  1  0
 27  9  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -4.816  -1.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.495  -0.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.640   1.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.320   2.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.855   3.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.711   1.969   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.031   0.463   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.246   2.445   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.770   3.910   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.770   3.910   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.016   4.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.262   3.910   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.786   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   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  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334  -2.310   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0252603
HETATM    1  C1  UNL     1       2.846  -3.963  -1.143  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.450  -2.952  -0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.340  -3.300   1.208  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.976  -2.389   2.178  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.724  -1.090   1.739  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.829  -0.728   0.419  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.554   0.657   0.047  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.309   1.700   0.503  1.00  0.00           N  
HETATM    9  N2  UNL     1       1.831   2.835  -0.007  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.778   2.523  -0.784  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.572   1.160  -0.776  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.434   0.349  -1.445  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.424   0.124  -2.807  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.383  -0.638  -3.424  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.368  -1.196  -2.731  1.00  0.00           N  
HETATM   16  C13 UNL     1      -2.401  -0.991  -1.396  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.446  -1.583  -0.681  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.498  -1.381   0.694  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.553  -0.624   1.333  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.626  -0.421   2.768  1.00  0.00           C  
HETATM   21  N4  UNL     1      -3.703  -0.997   3.486  1.00  0.00           N  
HETATM   22  O1  UNL     1      -1.756   0.255   3.396  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.520  -0.037   0.639  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.466  -0.236  -0.724  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.222   3.774  -1.367  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.710   4.820  -0.371  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.062   4.261  -0.005  1.00  0.00           C  
HETATM   28  N5  UNL     1       2.187  -1.665  -0.470  1.00  0.00           N  
HETATM   29  H1  UNL     1       2.852  -4.951  -0.679  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.864  -3.690  -1.550  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.178  -3.905  -2.048  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.542  -4.313   1.521  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.886  -2.648   3.227  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.437  -0.351   2.462  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.385   0.577  -3.398  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.275  -0.752  -4.510  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.173  -2.172  -1.218  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.316  -1.841   1.262  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.235  -0.373   4.131  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.004  -1.990   3.422  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.761   0.561   1.090  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.649   4.010  -2.362  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.869   3.779  -1.395  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.093   4.801   0.557  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.751   5.815  -0.838  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.415   4.611   0.987  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.770   4.568  -0.820  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7   28   28
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   27
CONECT   10   11   11   25
CONECT   11   12
CONECT   12   13   13   24
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16
CONECT   16   17   17   24
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   23
CONECT   20   21   22   22
CONECT   21   39   40
CONECT   23   24   24   41
CONECT   25   26   42   43
CONECT   26   27   44   45
CONECT   27   46   47
END

HMDB0252603
     RDKit          3D
Galunisertib
 47 51  0  0  0  0  0  0  0  0999 V2000
    2.8459   -3.9630   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.9518   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -3.2998    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.3891    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.0899    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.7284    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.6568    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.7005    0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    2.8352   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.5234   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    1.1599   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.3488   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.1241   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.6384   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -1.1955   -2.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.9909   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.5828   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.3809    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -0.6240    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -0.4213    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -0.9969    3.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.2548    3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.0374    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.2363   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    3.7743   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    4.8195   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    4.2611   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -1.6649   -0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -4.9506   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -3.6904   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -3.9055   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -4.3134    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.6482    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.3514    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    0.5771   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -0.7518   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -2.1721   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -1.8412    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.3730    4.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -1.9902    3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.5606    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    4.0101   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    3.7785   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    4.8007    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    5.8146   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    4.6112    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    4.5679   -0.8202 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  2  0
 28  2  1  0
 11  7  1  0
 24 12  1  0
 27  9  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Galunisertibum	ChEBI
LY 2157299	ChEBI
LY2157299	ChEBI
LY-2157299ly2157299	ChEMBL
4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo(1,2-b)pyrazol-3-yl)quinoline-6-carboxylic acid amide	MeSH
Galunisertib	ChEBI

Chemical Formula

C₂₂H₁₉N₅O

Average Molecular Weight

369.428

Monoisotopic Molecular Weight

369.158960252

IUPAC Name

4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

Traditional Name

4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(=N1)C1=NN2CCCC2=C1C1=C2C=C(C=CC2=NC=C1)C(N)=O

InChI Identifier

InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)

InChI Key

IVRXNBXKWIJUQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxamides

Direct Parent

Quinoline carboxamides

Alternative Parents

Substituents

Quinoline-6-carboxamide
Pyrrolopyrazole
Methylpyridine
Benzenoid
Pyridine
Azole
Heteroaromatic compound
Pyrrole
Pyrazole
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen 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: HMDB0252603)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	2.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.87 m³·mol⁻¹	ChemAxon
Polarizability	39.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.111	30932474
DeepCCS	[M-H]-	182.753	30932474
DeepCCS	[M-2H]-	217.019	30932474
DeepCCS	[M+Na]+	192.139	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	196.0	32859911
AllCCS	[M+Na-2H]-	195.6	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galunisertib	CC1=CC=CC(=N1)C1=NN2CCCC2=C1C1=C2C=C(C=CC2=NC=C1)C(N)=O	4622.6	Standard polar	33892256
Galunisertib	CC1=CC=CC(=N1)C1=NN2CCCC2=C1C1=C2C=C(C=CC2=NC=C1)C(N)=O	3777.4	Standard non polar	33892256
Galunisertib	CC1=CC=CC(=N1)C1=NN2CCCC2=C1C1=C2C=C(C=CC2=NC=C1)C(N)=O	3930.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Galunisertib,1TMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N[Si](C)(C)C)C=C23)=N1	3673.4	Semi standard non polar	33892256
Galunisertib,1TMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N[Si](C)(C)C)C=C23)=N1	3763.9	Standard non polar	33892256
Galunisertib,1TMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N[Si](C)(C)C)C=C23)=N1	4955.9	Standard polar	33892256
Galunisertib,2TMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C23)=N1	3594.2	Semi standard non polar	33892256
Galunisertib,2TMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C23)=N1	3793.5	Standard non polar	33892256
Galunisertib,2TMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C23)=N1	4713.8	Standard polar	33892256
Galunisertib,1TBDMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C23)=N1	3871.8	Semi standard non polar	33892256
Galunisertib,1TBDMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C23)=N1	3957.2	Standard non polar	33892256
Galunisertib,1TBDMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C23)=N1	4965.6	Standard polar	33892256
Galunisertib,2TBDMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C23)=N1	3961.3	Semi standard non polar	33892256
Galunisertib,2TBDMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C23)=N1	4159.7	Standard non polar	33892256
Galunisertib,2TBDMS,isomer #1	CC1=CC=CC(C2=NN3CCCC3=C2C2=CC=NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C23)=N1	4716.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Galunisertib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-1249000000-a6ea69aa0a9a44d2b08e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galunisertib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 10V, Positive-QTOF	splash10-00di-0009000000-92a2a9603e0b1f48ec6a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 20V, Positive-QTOF	splash10-0fb9-0069000000-ab27d17ac6092b869d77	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 40V, Positive-QTOF	splash10-01u0-1169000000-ac23e3d7a9e0b2d051db	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 10V, Negative-QTOF	splash10-014i-0009000000-f048fff85ae899aaba72	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 20V, Negative-QTOF	splash10-016r-1009000000-9d68a60e3962ef3f51da	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 40V, Negative-QTOF	splash10-0006-9003000000-0adb8b765424bde8e79b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 10V, Positive-QTOF	splash10-0fk9-0009000000-2ca95986cad78a483e6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 20V, Positive-QTOF	splash10-0uk9-0009000000-ebbf839f38d062b84389	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 40V, Positive-QTOF	splash10-0uxr-0179000000-bc6c742c9f12452c461b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 10V, Negative-QTOF	splash10-014i-0009000000-ea3826708223f4e3ecac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 20V, Negative-QTOF	splash10-004l-4009000000-30d3d7327e7750984f6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galunisertib 40V, Negative-QTOF	splash10-0006-9035000000-8324cae0a406332041a1	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

DB11911

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Galunisertib

METLIN ID

Not Available

PubChem Compound

10090485

PDB ID

Not Available

ChEBI ID

137064

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 Galunisertib (HMDB0252603)

MOL for HMDB0252603 (Galunisertib)

3D MOL for HMDB0252603 (Galunisertib)

3D SDF for HMDB0252603 (Galunisertib)

3D-SDF for HMDB0252603 (Galunisertib)

PDB for HMDB0252603 (Galunisertib)

3D PDB for HMDB0252603 (Galunisertib)

SMILES for HMDB0252603 (Galunisertib)

INCHI for HMDB0252603 (Galunisertib)

Structure for HMDB0252603 (Galunisertib)

3D Structure for HMDB0252603 (Galunisertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra