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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:52:00 UTC

Update Date

2021-09-26 23:06:38 UTC

HMDB ID

HMDB0253428

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Imigliptin

Description

Imigliptin belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review a significant number of articles have been published on Imigliptin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imigliptin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imigliptin 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

  Mrv1652309112113522D          

 28 31  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    5.1573    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END

HMDB0253428
     RDKit          3D
Imigliptin
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.8251   -4.5079   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.3389   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -2.0866   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.9603   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.2952   -0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    1.2591   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.9395   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.9469   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.6445   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.6745    0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.6335    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.1845    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.4934    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -3.5228    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.4209    1.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -3.5885    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.1263    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -0.6961    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.3683    1.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    1.0595    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.7114    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.7195   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.2526   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    2.8037   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    2.8101    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    2.2834    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.3856    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    2.4811    3.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -4.7271   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -4.2703   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -5.3580   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.8790   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    2.0857   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.8435   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.2674   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    2.7880   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.0198   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    1.3204   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.3295    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    2.5821    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    1.3617    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.6584    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.0528    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -4.0154    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.3346    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -4.3991    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    1.3159    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.5311    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.2743   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    2.2305   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    3.2235   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    3.2579    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  3  0
 14  2  1  0
 26 21  1  0
 11  5  1  0
 19 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

  Mrv1652309112113522D          

 28 31  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    5.1573    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253428

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)N(CC2=CC=CC=C2C#N)C2=C1N=C(C)C=C2N1CCCC(N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N6O/c1-14-10-18(26-9-5-8-17(23)13-26)19-20(24-14)25(2)21(28)27(19)12-16-7-4-3-6-15(16)11-22/h3-4,6-7,10,17H,5,8-9,12-13,23H2,1-2H3

> <INCHI_KEY>
UWSKGQJKQNVRJZ-UHFFFAOYSA-N

> <FORMULA>
C21H24N6O

> <MOLECULAR_WEIGHT>
376.464

> <EXACT_MASS>
376.201159417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89711278881494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[7-(3-aminopiperidin-1-yl)-3,5-dimethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl]methyl}benzonitrile

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.1007573133333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.866639245536716

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
108.89850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[7-(3-aminopiperidin-1-yl)-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253428
     RDKit          3D
Imigliptin
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.8251   -4.5079   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.3389   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -2.0866   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.9603   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.2952   -0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    1.2591   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.9395   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.9469   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.6445   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.6745    0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.6335    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.1845    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.4934    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -3.5228    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.4209    1.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -3.5885    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.1263    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -0.6961    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.3683    1.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    1.0595    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.7114    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.7195   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.2526   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    2.8037   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    2.8101    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    2.2834    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.3856    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    2.4811    3.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -4.7271   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -4.2703   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -5.3580   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.8790   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    2.0857   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.8435   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.2674   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    2.7880   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.0198   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    1.3204   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.3295    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    2.5821    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    1.3617    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.6584    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.0528    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -4.0154    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.3346    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -4.3991    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    1.3159    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.5311    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.2743   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    2.2305   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    3.2235   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    3.2579    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  3  0
 14  2  1  0
 26 21  1  0
 11  5  1  0
 19 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  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       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.137   9.003   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.250   5.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.281   4.729   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.787   5.049   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.263   6.514   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.232   7.658   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.665   9.627   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15    5   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    4   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0253428
HETATM    1  C1  UNL     1       1.825  -4.508  -1.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.032  -3.339  -0.477  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.518  -2.087  -0.710  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.811  -0.960  -0.229  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.414   0.295  -0.425  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.244   1.259  -1.434  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.593   1.939  -1.761  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.694   0.947  -1.549  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.805   0.644  -0.080  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.602   1.675   0.559  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.452   0.633   0.598  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.356  -1.184   0.460  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.815  -2.493   0.678  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.105  -3.523   0.200  1.00  0.00           N  
HETATM   15  N4  UNL     1      -1.940  -2.421   1.414  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.710  -3.588   1.846  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.179  -1.126   1.646  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.162  -0.696   2.314  1.00  0.00           O  
HETATM   19  N5  UNL     1      -1.252  -0.368   1.084  1.00  0.00           N  
HETATM   20  C14 UNL     1      -1.156   1.060   1.132  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.211   1.711   0.288  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.275   1.719  -1.059  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.342   2.253  -1.789  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.399   2.804  -1.131  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.365   2.810   0.244  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.307   2.283   0.953  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.346   2.386   2.399  1.00  0.00           C  
HETATM   28  N6  UNL     1      -3.363   2.481   3.560  1.00  0.00           N  
HETATM   29  H1  UNL     1       1.414  -4.727  -2.017  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.900  -4.270  -1.055  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.590  -5.358  -0.340  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.419  -1.879  -1.241  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.541   2.086  -1.118  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.858   0.843  -2.376  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.529   2.267  -2.798  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.746   2.788  -1.046  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.456   0.020  -2.102  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.674   1.320  -1.939  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.319  -0.329   0.102  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.093   2.582   0.578  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.709   1.362   1.570  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.194   1.658   0.918  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.448  -0.053   1.429  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.312  -4.015   1.021  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.343  -3.335   2.729  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.017  -4.399   2.187  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.400   1.316   2.228  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.223   1.531   0.957  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.504   1.274  -1.646  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.334   2.231  -2.868  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.238   3.223  -1.644  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.227   3.258   0.752  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   14
CONECT    3    4   32
CONECT    4    5   12   12
CONECT    5    6   11
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   11   39
CONECT   10   40   41
CONECT   11   42   43
CONECT   12   13   19
CONECT   13   14   14   15
CONECT   15   16   17
CONECT   16   44   45   46
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   47   48
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27
CONECT   27   28   28   28
END

HMDB0253428
     RDKit          3D
Imigliptin
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.8251   -4.5079   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.3389   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -2.0866   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.9603   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.2952   -0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    1.2591   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.9395   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.9469   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.6445   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.6745    0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.6335    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.1845    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.4934    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -3.5228    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.4209    1.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -3.5885    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.1263    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -0.6961    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.3683    1.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    1.0595    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.7114    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.7195   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.2526   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    2.8037   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    2.8101    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    2.2834    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.3856    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    2.4811    3.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -4.7271   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -4.2703   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -5.3580   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.8790   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    2.0857   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.8435   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.2674   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    2.7880   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.0198   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    1.3204   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.3295    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    2.5821    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    1.3617    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.6584    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.0528    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -4.0154    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -3.3346    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -4.3991    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    1.3159    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.5311    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.2743   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    2.2305   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    3.2235   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    3.2579    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  3  0
 14  2  1  0
 26 21  1  0
 11  5  1  0
 19 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₆O

Average Molecular Weight

376.464

Monoisotopic Molecular Weight

376.201159417

IUPAC Name

2-{[7-(3-aminopiperidin-1-yl)-3,5-dimethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl]methyl}benzonitrile

Traditional Name

2-{[7-(3-aminopiperidin-1-yl)-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl}benzonitrile

CAS Registry Number

Not Available

SMILES

CN1C(=O)N(CC2=CC=CC=C2C#N)C2=C1N=C(C)C=C2N1CCCC(N)C1

InChI Identifier

InChI=1S/C21H24N6O/c1-14-10-18(26-9-5-8-17(23)13-26)19-20(24-14)25(2)21(28)27(19)12-16-7-4-3-6-15(16)11-22/h3-4,6-7,10,17H,5,8-9,12-13,23H2,1-2H3

InChI Key

UWSKGQJKQNVRJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Imidazopyridine
Benzonitrile
Tertiary aliphatic/aromatic amine
Dialkylarylamine
3-aminopiperidine
Aminopyridine
Methylpyridine
Monocyclic benzene moiety
N-substituted imidazole
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
Azole
Imidazole
Urea
Tertiary amine
Azacycle
Nitrile
Carbonitrile
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Cyanide
Amine
Organooxygen compound
Organic oxygen compound
Primary 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	1.85	ALOGPS
logP	2.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.9 m³·mol⁻¹	ChemAxon
Polarizability	40.9 Å³	ChemAxon
Number of Rings	4	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]+	181.196	30932474
DeepCCS	[M-H]-	178.838	30932474
DeepCCS	[M-2H]-	213.3	30932474
DeepCCS	[M+Na]+	188.304	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imigliptin	CN1C(=O)N(CC2=CC=CC=C2C#N)C2=C1N=C(C)C=C2N1CCCC(N)C1	3317.0	Standard polar	33892256
Imigliptin	CN1C(=O)N(CC2=CC=CC=C2C#N)C2=C1N=C(C)C=C2N1CCCC(N)C1	3357.9	Standard non polar	33892256
Imigliptin	CN1C(=O)N(CC2=CC=CC=C2C#N)C2=C1N=C(C)C=C2N1CCCC(N)C1	3378.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Imigliptin,1TMS,isomer #1	CC1=CC(N2CCCC(N[Si](C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3391.8	Semi standard non polar	33892256
Imigliptin,1TMS,isomer #1	CC1=CC(N2CCCC(N[Si](C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3229.0	Standard non polar	33892256
Imigliptin,1TMS,isomer #1	CC1=CC(N2CCCC(N[Si](C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	4821.8	Standard polar	33892256
Imigliptin,2TMS,isomer #1	CC1=CC(N2CCCC(N([Si](C)(C)C)[Si](C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3341.6	Semi standard non polar	33892256
Imigliptin,2TMS,isomer #1	CC1=CC(N2CCCC(N([Si](C)(C)C)[Si](C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3290.8	Standard non polar	33892256
Imigliptin,2TMS,isomer #1	CC1=CC(N2CCCC(N([Si](C)(C)C)[Si](C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	4587.4	Standard polar	33892256
Imigliptin,1TBDMS,isomer #1	CC1=CC(N2CCCC(N[Si](C)(C)C(C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3579.0	Semi standard non polar	33892256
Imigliptin,1TBDMS,isomer #1	CC1=CC(N2CCCC(N[Si](C)(C)C(C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3450.8	Standard non polar	33892256
Imigliptin,1TBDMS,isomer #1	CC1=CC(N2CCCC(N[Si](C)(C)C(C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	4844.2	Standard polar	33892256
Imigliptin,2TBDMS,isomer #1	CC1=CC(N2CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3703.5	Semi standard non polar	33892256
Imigliptin,2TBDMS,isomer #1	CC1=CC(N2CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	3698.7	Standard non polar	33892256
Imigliptin,2TBDMS,isomer #1	CC1=CC(N2CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2)=C2C(=N1)N(C)C(=O)N2CC1=CC=CC=C1C#N	4569.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Imigliptin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3359000000-d10ffa24d1adcbd2cc73	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imigliptin 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 - Imigliptin 10V, Positive-QTOF	splash10-004i-0009000000-e909a7c517e428fc742f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imigliptin 20V, Positive-QTOF	splash10-004i-0009000000-492e0c202cec27bf37d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imigliptin 40V, Positive-QTOF	splash10-014l-9813000000-e8e35bd46b7e58b4c313	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imigliptin 10V, Negative-QTOF	splash10-004i-0009000000-1a52202c3206e21ebb4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imigliptin 20V, Negative-QTOF	splash10-004i-0019000000-edaa431f27e9832fb535	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imigliptin 40V, Negative-QTOF	splash10-0udi-0429000000-67a4ed23ee330374f0f0	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

64880033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70975627

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 Imigliptin (HMDB0253428)

MOL for HMDB0253428 (Imigliptin)

3D MOL for HMDB0253428 (Imigliptin)

3D SDF for HMDB0253428 (Imigliptin)

3D-SDF for HMDB0253428 (Imigliptin)

PDB for HMDB0253428 (Imigliptin)

3D PDB for HMDB0253428 (Imigliptin)

SMILES for HMDB0253428 (Imigliptin)

INCHI for HMDB0253428 (Imigliptin)

Structure for HMDB0253428 (Imigliptin)

3D Structure for HMDB0253428 (Imigliptin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra