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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:07:36 UTC

Update Date

2021-09-26 23:04:44 UTC

HMDB ID

HMDB0252269

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Firuglipel

Description

Firuglipel belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on Firuglipel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Firuglipel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Firuglipel 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

  Mrv1652309112112072D          

 34 37  0  0  0  0            999 V2000
   -2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    3.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    3.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.2660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    1.9950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0252269
     RDKit          3D
Firuglipel
 60 63  0  0  0  0  0  0  0  0999 V2000
    2.5344   -2.4325    3.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -3.0580    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.9245    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.0684    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.6351    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -1.0308   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -0.5850   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.2926   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366    0.7067   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    0.1802   -3.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    1.5968   -2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    2.9294   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    1.9239   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.6789   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    0.2239    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -1.2454    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -1.2128    0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.4721    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.1481    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    0.6529    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    0.9719    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.5147    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805    0.8841    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    1.7685    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1868    0.3244   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5793    0.7731   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653    1.3464   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410   -0.4542   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7749   -0.1025   -0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.2702   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -0.7687   -1.3785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.5952    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -0.0546    2.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.5297    2.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -3.0199    4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.3996    3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -2.3928    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -3.7935    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -3.6029    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -2.3360    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.7115   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.9057   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    1.6708   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930    3.8179   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248    3.1335   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    2.2514   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814    1.4122   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    1.3472    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.5474    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.0400    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    1.6060    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901   -0.3885   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    1.5491    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    0.7220   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263    2.3672   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9715    1.3479   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2458   -0.7605    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1846   -1.2720   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691    0.8212   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.2313   -0.6845 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
 30 32  2  0
 18 33  2  0
 33 34  1  0
 15  5  1  0
 34 16  1  0
 13 11  1  0
 32 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 20 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
M  END

  Mrv1652309112112072D          

 34 37  0  0  0  0            999 V2000
   -2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    3.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    3.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.2660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -2.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    1.9950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252269

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(OC1=CC=C(C=C1)C(=O)C1CC1)C1=NC(=NO1)C1=CC(F)=C(C=C1)C(=O)NC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H26FN3O5/c1-3-21(33-18-9-6-16(7-10-18)22(31)15-4-5-15)25-28-23(29-34-25)17-8-11-19(20(26)12-17)24(32)27-14(2)13-30/h6-12,14-15,21,30H,3-5,13H2,1-2H3,(H,27,32)

> <INCHI_KEY>
LRXRIKVDAVVQCP-UHFFFAOYSA-N

> <FORMULA>
C25H26FN3O5

> <MOLECULAR_WEIGHT>
467.497

> <EXACT_MASS>
467.185649112

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.97618950365859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[1-(4-cyclopropanecarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl}-2-fluoro-N-(1-hydroxypropan-2-yl)benzamide

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.928212112333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.075903178803358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.718551002826263

> <JCHEM_PKA_STRONGEST_BASIC>
-1.776967746604841

> <JCHEM_POLAR_SURFACE_AREA>
114.55000000000001

> <JCHEM_REFRACTIVITY>
134.2105

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[1-(4-cyclopropanecarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl}-2-fluoro-N-(1-hydroxypropan-2-yl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252269
     RDKit          3D
Firuglipel
 60 63  0  0  0  0  0  0  0  0999 V2000
    2.5344   -2.4325    3.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -3.0580    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.9245    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.0684    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.6351    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -1.0308   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -0.5850   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.2926   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366    0.7067   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    0.1802   -3.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    1.5968   -2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    2.9294   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    1.9239   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.6789   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    0.2239    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -1.2454    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -1.2128    0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.4721    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.1481    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    0.6529    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    0.9719    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.5147    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805    0.8841    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    1.7685    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1868    0.3244   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5793    0.7731   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653    1.3464   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410   -0.4542   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7749   -0.1025   -0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.2702   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -0.7687   -1.3785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.5952    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -0.0546    2.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.5297    2.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -3.0199    4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.3996    3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -2.3928    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -3.7935    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -3.6029    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -2.3360    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.7115   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.9057   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    1.6708   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930    3.8179   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248    3.1335   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    2.2514   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814    1.4122   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    1.3472    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.5474    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.0400    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    1.6060    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901   -0.3885   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    1.5491    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    0.7220   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263    2.3672   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9715    1.3479   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2458   -0.7605    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1846   -1.2720   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691    0.8212   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.2313   -0.6845 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
 30 32  2  0
 18 33  2  0
 33 34  1  0
 15  5  1  0
 34 16  1  0
 13 11  1  0
 32 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 20 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  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      -4.565  12.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.565  10.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.231   9.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.231   8.264   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.985   7.358   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.461   5.894   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.001   5.894   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -4.477   7.358   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.556   4.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.024   4.809   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.881   3.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.255   2.156   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.277   1.995   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.182   3.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.160   0.910   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.691   1.071   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.533  -0.497   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.439  -1.742   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.970  -1.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.812  -3.149   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.717  -4.395   0.000  0.00  0.00           O+0
HETATM   22  F   UNK     0       2.412   3.724   0.000  0.00  0.00           F+0
HETATM   23  O   UNK     0      -1.897  10.574   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.564   9.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.770  10.574   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.104   9.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104   8.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.770   7.494   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.564   8.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.437   7.494   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.771   8.264   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.437   5.954   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.207   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   11                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   34                                                       
CONECT   34   33   32                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0252269
HETATM    1  C1  UNL     1       2.534  -2.432   3.416  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.565  -3.058   2.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.420  -1.924   1.013  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.492  -1.068   1.211  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.425  -0.635   0.301  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.403  -1.031  -1.014  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.346  -0.585  -1.910  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.386   0.293  -1.564  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.337   0.707  -2.580  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.136   0.180  -3.771  1.00  0.00           O  
HETATM   11  C9  UNL     1       8.469   1.597  -2.521  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.291   2.929  -1.833  1.00  0.00           C  
HETATM   13  C11 UNL     1       9.317   1.924  -1.373  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.397   0.679  -0.253  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.435   0.224   0.660  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.137  -1.245   1.370  1.00  0.00           C  
HETATM   17  N1  UNL     1      -0.040  -1.213   0.728  1.00  0.00           N  
HETATM   18  C15 UNL     1      -0.908  -0.472   1.429  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.298  -0.148   1.135  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.032   0.653   1.997  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.343   0.972   1.739  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.001   0.515   0.609  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.380   0.884   0.416  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.877   1.768   1.211  1.00  0.00           O  
HETATM   25  N2  UNL     1      -7.187   0.324  -0.587  1.00  0.00           N  
HETATM   26  C21 UNL     1      -8.579   0.773  -0.700  1.00  0.00           C  
HETATM   27  C22 UNL     1      -8.865   1.346  -2.068  1.00  0.00           C  
HETATM   28  C23 UNL     1      -9.441  -0.454  -0.426  1.00  0.00           C  
HETATM   29  O4  UNL     1     -10.775  -0.103  -0.517  1.00  0.00           O  
HETATM   30  C24 UNL     1      -4.291  -0.270  -0.242  1.00  0.00           C  
HETATM   31  F1  UNL     1      -4.813  -0.769  -1.379  1.00  0.00           F  
HETATM   32  C25 UNL     1      -2.950  -0.595   0.025  1.00  0.00           C  
HETATM   33  N3  UNL     1      -0.233  -0.055   2.512  1.00  0.00           N  
HETATM   34  O5  UNL     1       0.988  -0.530   2.455  1.00  0.00           O  
HETATM   35  H1  UNL     1       3.198  -3.020   4.105  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.927  -1.400   3.433  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.501  -2.393   3.820  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.740  -3.793   1.911  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.516  -3.603   1.911  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.300  -2.336   0.005  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.626  -1.712  -1.358  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.321  -0.906  -2.958  1.00  0.00           H  
HETATM   43  H9  UNL     1       9.007   1.671  -3.544  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.693   3.818  -2.429  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.425   3.134  -1.195  1.00  0.00           H  
HETATM   46  H12 UNL     1      10.387   2.251  -1.639  1.00  0.00           H  
HETATM   47  H13 UNL     1       9.281   1.412  -0.413  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.158   1.347   0.106  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.470   0.547   1.692  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.577   1.040   2.894  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.872   1.606   2.454  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.890  -0.388  -1.261  1.00  0.00           H  
HETATM   53  H19 UNL     1      -8.804   1.549   0.057  1.00  0.00           H  
HETATM   54  H20 UNL     1      -8.366   0.722  -2.843  1.00  0.00           H  
HETATM   55  H21 UNL     1      -8.426   2.367  -2.116  1.00  0.00           H  
HETATM   56  H22 UNL     1      -9.971   1.348  -2.180  1.00  0.00           H  
HETATM   57  H23 UNL     1      -9.246  -0.760   0.639  1.00  0.00           H  
HETATM   58  H24 UNL     1      -9.185  -1.272  -1.127  1.00  0.00           H  
HETATM   59  H25 UNL     1     -10.869   0.821  -0.157  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.409  -1.231  -0.685  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   16   40
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   14
CONECT    9   10   10   11
CONECT   11   12   13   43
CONECT   12   13   44   45
CONECT   13   46   47
CONECT   14   15   15   48
CONECT   15   49
CONECT   16   17   17   34
CONECT   17   18
CONECT   18   19   33   33
CONECT   19   20   20   32
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   30
CONECT   23   24   24   25
CONECT   25   26   52
CONECT   26   27   28   53
CONECT   27   54   55   56
CONECT   28   29   57   58
CONECT   29   59
CONECT   30   31   32   32
CONECT   32   60
CONECT   33   34
END

HMDB0252269
     RDKit          3D
Firuglipel
 60 63  0  0  0  0  0  0  0  0999 V2000
    2.5344   -2.4325    3.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -3.0580    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.9245    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.0684    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.6351    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -1.0308   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -0.5850   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.2926   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366    0.7067   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    0.1802   -3.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    1.5968   -2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    2.9294   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    1.9239   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.6789   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    0.2239    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -1.2454    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9077   -0.4721    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.1481    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    0.6529    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    0.9719    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.5147    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805    0.8841    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    1.7685    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1868    0.3244   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5793    0.7731   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653    1.3464   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410   -0.4542   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7749   -0.1025   -0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.2702   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -0.7687   -1.3785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.5952    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -0.0546    2.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.5297    2.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -3.0199    4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.3996    3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -2.3928    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -3.7935    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -3.6029    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -2.3360    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.7115   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.9057   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    1.6708   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930    3.8179   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248    3.1335   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    2.2514   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814    1.4122   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    1.3472    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.5474    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.0400    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    1.6060    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901   -0.3885   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    1.5491    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    0.7220   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263    2.3672   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9715    1.3479   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2458   -0.7605    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1846   -1.2720   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691    0.8212   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.2313   -0.6845 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
  5  6  2  0
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  1 35  1  0
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 32 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-{5-[1-(4-cyclopropanecarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl}-2-fluoro-N-(1-hydroxypropan-2-yl)benzene-1-carboximidate	HMDB

Chemical Formula

C₂₅H₂₆FN₃O₅

Average Molecular Weight

467.497

Monoisotopic Molecular Weight

467.185649112

IUPAC Name

4-{5-[1-(4-cyclopropanecarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl}-2-fluoro-N-(1-hydroxypropan-2-yl)benzamide

Traditional Name

4-{5-[1-(4-cyclopropanecarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl}-2-fluoro-N-(1-hydroxypropan-2-yl)benzamide

CAS Registry Number

Not Available

SMILES

CCC(OC1=CC=C(C=C1)C(=O)C1CC1)C1=NC(=NO1)C1=CC(F)=C(C=C1)C(=O)NC(C)CO

InChI Identifier

InChI=1S/C25H26FN3O5/c1-3-21(33-18-9-6-16(7-10-18)22(31)15-4-5-15)25-28-23(29-34-25)17-8-11-19(20(26)12-17)24(32)27-14(2)13-30/h6-12,14-15,21,30H,3-5,13H2,1-2H3,(H,27,32)

InChI Key

LRXRIKVDAVVQCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenyl-1,2,4-oxadiazole
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Phenol ether
Benzoyl
Aryl alkyl ketone
Phenoxy compound
Halobenzene
Fluorobenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Aryl halide
Aryl fluoride
1,2,4-oxadiazole
Azole
Heteroaromatic compound
Vinylogous halide
Oxadiazole
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organonitrogen compound
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.86	ALOGPS
logP	3.93	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.21 m³·mol⁻¹	ChemAxon
Polarizability	49.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	210.437	30932474
DeepCCS	[M-H]-	208.041	30932474
DeepCCS	[M-2H]-	240.926	30932474
DeepCCS	[M+Na]+	216.349	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Firuglipel	CCC(OC1=CC=C(C=C1)C(=O)C1CC1)C1=NC(=NO1)C1=CC(F)=C(C=C1)C(=O)NC(C)CO	4752.4	Standard polar	33892256
Firuglipel	CCC(OC1=CC=C(C=C1)C(=O)C1CC1)C1=NC(=NO1)C1=CC(F)=C(C=C1)C(=O)NC(C)CO	3694.1	Standard non polar	33892256
Firuglipel	CCC(OC1=CC=C(C=C1)C(=O)C1CC1)C1=NC(=NO1)C1=CC(F)=C(C=C1)C(=O)NC(C)CO	3908.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Firuglipel,2TMS,isomer #1	CCC(OC1=CC=C(C(=O)C2CC2)C=C1)C1=NC(C2=CC=C(C(=O)N(C(C)CO[Si](C)(C)C)[Si](C)(C)C)C(F)=C2)=NO1	3939.8	Semi standard non polar	33892256
Firuglipel,2TMS,isomer #1	CCC(OC1=CC=C(C(=O)C2CC2)C=C1)C1=NC(C2=CC=C(C(=O)N(C(C)CO[Si](C)(C)C)[Si](C)(C)C)C(F)=C2)=NO1	3507.6	Standard non polar	33892256
Firuglipel,2TMS,isomer #1	CCC(OC1=CC=C(C(=O)C2CC2)C=C1)C1=NC(C2=CC=C(C(=O)N(C(C)CO[Si](C)(C)C)[Si](C)(C)C)C(F)=C2)=NO1	4536.0	Standard polar	33892256
Firuglipel,2TBDMS,isomer #1	CCC(OC1=CC=C(C(=O)C2CC2)C=C1)C1=NC(C2=CC=C(C(=O)N(C(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C2)=NO1	4293.4	Semi standard non polar	33892256
Firuglipel,2TBDMS,isomer #1	CCC(OC1=CC=C(C(=O)C2CC2)C=C1)C1=NC(C2=CC=C(C(=O)N(C(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C2)=NO1	3855.8	Standard non polar	33892256
Firuglipel,2TBDMS,isomer #1	CCC(OC1=CC=C(C(=O)C2CC2)C=C1)C1=NC(C2=CC=C(C(=O)N(C(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C2)=NO1	4608.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Firuglipel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abl-8833900000-c07086f853922c6fa596	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Firuglipel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Firuglipel GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Firuglipel GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Firuglipel GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Firuglipel GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firuglipel 10V, Positive-QTOF	splash10-014i-0003900000-f9dad19c2b76a2d8bdc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firuglipel 20V, Positive-QTOF	splash10-014l-2123900000-abe5b633f4abf2a7991b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firuglipel 40V, Positive-QTOF	splash10-0296-5793500000-5859a2285305b86c7b09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firuglipel 10V, Negative-QTOF	splash10-014i-0012900000-105b87ee98be78fbee16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firuglipel 20V, Negative-QTOF	splash10-03di-2940800000-92925d608f43a88df953	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firuglipel 40V, Negative-QTOF	splash10-08fv-2910000000-2235489fc8791d20b628	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

64879909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76449169

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 Firuglipel (HMDB0252269)

MOL for HMDB0252269 (Firuglipel)

3D MOL for HMDB0252269 (Firuglipel)

3D SDF for HMDB0252269 (Firuglipel)

3D-SDF for HMDB0252269 (Firuglipel)

PDB for HMDB0252269 (Firuglipel)

3D PDB for HMDB0252269 (Firuglipel)

SMILES for HMDB0252269 (Firuglipel)

INCHI for HMDB0252269 (Firuglipel)

Structure for HMDB0252269 (Firuglipel)

3D Structure for HMDB0252269 (Firuglipel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra