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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:47:04 UTC

Update Date

2021-09-26 22:52:31 UTC

HMDB ID

HMDB0244637

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid

Description

3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid, also known as 2-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetate, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-(2-dimethylamino-1-methylethoxy)phenyl)-1h-pyrazolo(3,4-b)pyridine-1-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid 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

  Mrv1652309102123472D          

 26 28  0  0  0  0            999 V2000
   -4.4855   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -0.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -2.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -3.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -4.5431    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
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0244637
     RDKit          3D
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-ace...
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.5564   -2.1706    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -1.1837    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -0.2809    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.6130    1.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560    0.1048    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    1.8593    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.4397    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.3353    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.4862   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.6627   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.0086   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.1839   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.4394    0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    0.5389    0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.8090    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.4413    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -1.5342    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464   -0.3400    2.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    0.3565   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    0.3466   -1.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.1248   -3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1048   -3.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.1010   -2.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.1259   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.8108    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.9612    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -1.6578   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -2.7540    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -2.9059   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -1.7756    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.2982    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.9085    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350    0.2247   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.9236    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4539    0.7097    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    2.6003    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.8651    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    2.3070   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    0.9955   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.3066   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    1.4542    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    1.4209    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267   -0.1475    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    0.1207   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -0.2826   -4.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -0.2840   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.3306    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -1.6052    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25 26  2  0
 26  8  1  0
 24 12  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
M  END

  Mrv1652309102123472D          

 26 28  0  0  0  0            999 V2000
   -4.4855   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -0.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -2.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -3.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -4.5431    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
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244637

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN(C)C)OC1=CC=C(C=C1)C1=NN(CC(O)=O)C2=C1C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-13(11-22(2)3)26-15-8-6-14(7-9-15)18-16-5-4-10-20-19(16)23(21-18)12-17(24)25/h4-10,13H,11-12H2,1-3H3,(H,24,25)

> <INCHI_KEY>
DYLPVOLNSXUKPG-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.41

> <EXACT_MASS>
354.169190584

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63941399679182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-0.3732264582002194

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.477283492745468

> <JCHEM_PKA_STRONGEST_BASIC>
8.977708724991587

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
108.8347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)pyrazolo[3,4-b]pyridin-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244637
     RDKit          3D
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-ace...
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.5564   -2.1706    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -1.1837    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -0.2809    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.6130    1.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560    0.1048    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    1.8593    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.4397    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.3353    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.4862   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.6627   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.0086   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.1839   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.4394    0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    0.5389    0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.8090    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.4413    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -1.5342    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464   -0.3400    2.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    0.3565   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    0.3466   -1.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.1248   -3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1048   -3.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.1010   -2.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.1259   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.8108    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.9612    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -1.6578   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -2.7540    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -2.9059   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -1.7756    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.2982    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.9085    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350    0.2247   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.9236    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4539    0.7097    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    2.6003    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.8651    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    2.3070   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    0.9955   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.3066   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    1.4542    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    1.4209    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267   -0.1475    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    0.1207   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -0.2826   -4.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -0.2840   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.3306    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -1.6052    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25 26  2  0
 26  8  1  0
 24 12  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.373  -2.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.373  -1.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.707  -0.574   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -11.040  -1.344   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -12.374  -0.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.040  -2.884   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.039  -0.574   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.706  -1.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.372  -0.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.038  -1.344   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.038  -2.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.372  -3.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.706  -2.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.705  -3.654   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.544  -5.186   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.037  -5.506   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.733  -4.172   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.298  -3.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.178  -1.563   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.685  -1.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.715  -2.387   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.239  -3.852   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.589  -6.913   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.121  -7.074   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.026  -5.828   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.747  -8.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0244637
HETATM    1  C1  UNL     1      -4.556  -2.171   0.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.743  -1.184   0.851  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.572  -0.281   1.725  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.439   0.613   1.080  1.00  0.00           N  
HETATM    5  C4  UNL     1      -6.556   0.105   0.381  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.924   1.859   0.660  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.930  -0.440   0.006  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.568  -0.335   0.005  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.994   0.486  -0.972  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.378   0.663  -1.061  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.190   0.009  -0.160  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.631   0.184  -0.243  1.00  0.00           C  
HETATM   13  N2  UNL     1       3.437   0.439   0.825  1.00  0.00           N  
HETATM   14  N3  UNL     1       4.678   0.539   0.397  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.824   0.809   1.235  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.427  -0.441   1.740  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.924  -1.534   1.413  1.00  0.00           O  
HETATM   18  O3  UNL     1       7.546  -0.340   2.571  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.714   0.357  -0.917  1.00  0.00           C  
HETATM   20  N4  UNL     1       5.692   0.347  -1.868  1.00  0.00           N  
HETATM   21  C14 UNL     1       5.417   0.125  -3.169  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.138  -0.105  -3.624  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.120  -0.101  -2.680  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.424   0.126  -1.369  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.678  -0.811   0.820  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.708  -0.961   0.875  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.049  -1.658  -0.774  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.244  -2.754   0.697  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.857  -2.906  -0.382  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.086  -1.776   1.538  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.841   0.298   2.344  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.145  -0.908   2.433  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.535   0.225  -0.723  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.788  -0.924   0.711  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.454   0.710   0.711  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.095   2.600   1.496  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.802   1.865   0.533  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.446   2.307  -0.210  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.639   0.995  -1.675  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.806   1.307  -1.827  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.563   1.454   0.702  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.522   1.421   2.134  1.00  0.00           H  
HETATM   43  H17 UNL     1       8.427  -0.148   2.126  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.210   0.121  -3.912  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.897  -0.283  -4.650  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.113  -0.284  -3.040  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.301  -1.331   1.534  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.086  -1.605   1.648  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    7   30
CONECT    3    4   31   32
CONECT    4    5    6
CONECT    5   33   34   35
CONECT    6   36   37   38
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   25
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   15   19
CONECT   15   16   41   42
CONECT   16   17   17   18
CONECT   18   43
CONECT   19   20   20   24
CONECT   20   21
CONECT   21   22   22   44
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   25   26   26   47
CONECT   26   48
END

HMDB0244637
     RDKit          3D
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-ace...
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.5564   -2.1706    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -1.1837    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -0.2809    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.6130    1.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560    0.1048    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    1.8593    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.4397    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.3353    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.4862   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.6627   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.0086   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.1839   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.4394    0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    0.5389    0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.8090    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.4413    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -1.5342    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464   -0.3400    2.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    0.3565   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    0.3466   -1.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.1248   -3.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1048   -3.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.1010   -2.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.1259   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.8108    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.9612    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -1.6578   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -2.7540    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -2.9059   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -1.7756    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.2982    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.9085    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350    0.2247   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.9236    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4539    0.7097    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    2.6003    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.8651    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    2.3070   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    0.9955   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.3066   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    1.4542    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    1.4209    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267   -0.1475    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    0.1207   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -0.2826   -4.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -0.2840   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.3306    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -1.6052    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25 26  2  0
 26  8  1  0
 24 12  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetate	Generator
2-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetate	HMDB

Chemical Formula

C₁₉H₂₂N₄O₃

Average Molecular Weight

354.41

Monoisotopic Molecular Weight

354.169190584

IUPAC Name

2-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

Traditional Name

[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)pyrazolo[3,4-b]pyridin-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(CN(C)C)OC1=CC=C(C=C1)C1=NN(CC(O)=O)C2=C1C=CC=N2

InChI Identifier

InChI=1S/C19H22N4O3/c1-13(11-22(2)3)26-15-8-6-14(7-9-15)18-16-5-4-10-20-19(16)23(21-18)12-17(24)25/h4-10,13H,11-12H2,1-3H3,(H,24,25)

InChI Key

DYLPVOLNSXUKPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Alpha-amino acid or derivatives
Pyrazolopyridine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Amino acid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.22	ALOGPS
logP	-0.37	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.83 m³·mol⁻¹	ChemAxon
Polarizability	38.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.826	30932474
DeepCCS	[M-H]-	183.468	30932474
DeepCCS	[M-2H]-	217.74	30932474
DeepCCS	[M+Na]+	193.919	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid	CC(CN(C)C)OC1=CC=C(C=C1)C1=NN(CC(O)=O)C2=C1C=CC=N2	3950.4	Standard polar	33892256
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid	CC(CN(C)C)OC1=CC=C(C=C1)C1=NN(CC(O)=O)C2=C1C=CC=N2	2843.5	Standard non polar	33892256
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid	CC(CN(C)C)OC1=CC=C(C=C1)C1=NN(CC(O)=O)C2=C1C=CC=N2	2969.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9010000000-c9313752106e2f4e5027	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid GC-MS (TBDMS_1_1) - 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 - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid 10V, Positive-QTOF	splash10-0a4i-0029000000-096db1454bd9ea1d3cda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid 20V, Positive-QTOF	splash10-0w29-0092000000-ba4dd853ada61edb436d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid 40V, Positive-QTOF	splash10-053r-2190000000-73b54c6bd0bae88b3c20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid 10V, Negative-QTOF	splash10-0udi-0049000000-075b78ebb247557ee032	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid 20V, Negative-QTOF	splash10-0udr-0092000000-42924e34d146f21e5e75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid 40V, Negative-QTOF	splash10-0ab9-0090000000-333d42ba86d39014a5cf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

112655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126855

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid (HMDB0244637)

MOL for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D MOL for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D SDF for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D-SDF for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

PDB for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D PDB for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

SMILES for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

INCHI for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

Structure for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D Structure for HMDB0244637 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra