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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:10:47 UTC

Update Date

2021-09-26 22:59:11 UTC

HMDB ID

HMDB0248734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Avagacestat

Description

5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanimidic acid belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Avagacestat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Avagacestat 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


  Mrv1652309112104112D          

 34 36  0  0  0  0            999 V2000
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.8786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.3036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END

HMDB0248734
     RDKit          3D
Avagacestat
 51 53  0  0  0  0  0  0  0  0999 V2000
    0.6620    2.7617   -0.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    1.6449   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.2015   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.9895    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.2295   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    2.6409   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.2480    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    2.4982    1.8588 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    4.4892    0.9628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    3.4205    1.6286 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.4328    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -0.7811    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.0024    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.6558    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.0096    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.7597    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.8030    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    0.9348   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.6652   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    0.3572    1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    0.4208    1.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.1048   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.2322   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -0.8175   -1.7702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -1.3709   -1.1290 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6523   -0.6725   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.3637   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -2.4472   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.9524   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431   -2.8471   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -4.1587    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -5.2744    0.4288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -4.6700   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.7674   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    3.3106    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    3.0414   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.4675    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.6414    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.8220   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    2.6471   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    3.2905   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.8284   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -1.2073    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.8656    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.5051    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    0.7130   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.0585   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.9370   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -2.4668   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -5.6781    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -4.1775   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 23 13  1  0
 34 28  1  0
 21 17  2  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 19 46  1  0
 22 47  1  0
 29 48  1  0
 30 49  1  0
 33 50  1  0
 34 51  1  0
M  END


  Mrv1652309112104112D          

 34 36  0  0  0  0            999 V2000
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.8786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.3036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248734

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C(CCC(F)(F)F)N(CC1=C(F)C=C(C=C1)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)

> <INCHI_KEY>
XEAOPVUAMONVLA-UHFFFAOYSA-N

> <FORMULA>
C20H17ClF4N4O4S

> <MOLECULAR_WEIGHT>
520.88

> <EXACT_MASS>
520.0595166

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.667352188639896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.9640398283333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024325338584848

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3972131627802336

> <JCHEM_POLAR_SURFACE_AREA>
119.39

> <JCHEM_REFRACTIVITY>
125.97930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248734
     RDKit          3D
Avagacestat
 51 53  0  0  0  0  0  0  0  0999 V2000
    0.6620    2.7617   -0.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    1.6449   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.2015   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.9895    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.2295   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    2.6409   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.2480    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    2.4982    1.8588 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    4.4892    0.9628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    3.4205    1.6286 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.4328    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -0.7811    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.0024    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.6558    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.0096    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.7597    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.8030    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    0.9348   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.6652   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    0.3572    1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    0.4208    1.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.1048   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.2322   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -0.8175   -1.7702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -1.3709   -1.1290 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6523   -0.6725   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.3637   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -2.4472   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.9524   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431   -2.8471   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -4.1587    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -5.2744    0.4288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -4.6700   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.7674   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    3.3106    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    3.0414   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.4675    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.6414    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.8220   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    2.6471   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    3.2905   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.8284   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -1.2073    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.8656    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.5051    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    0.7130   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.0585   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.9370   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -2.4668   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -5.6781    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -4.1775   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 23 13  1  0
 34 28  1  0
 21 17  2  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 19 46  1  0
 22 47  1  0
 29 48  1  0
 30 49  1  0
 33 50  1  0
 34 51  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      -1.334  17.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  18.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  19.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  18.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  17.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  16.480   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.000  14.940   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       1.540  14.940   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.540  14.940   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.000  13.400   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.580   5.565   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       2.104   4.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.088   5.565   0.000  0.00  0.00           N+0
HETATM   23  F   UNK     0       4.001  11.090   0.000  0.00  0.00           F+0
HETATM   24  C   UNK     0      -1.334  12.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  11.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  10.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   8.780   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      -4.207   8.780   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -1.127   8.780   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      -2.667   7.240   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  14.940   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -4.001  12.630   0.000  0.00  0.00           N+0
HETATM   34 Cl   UNK     0      -0.000  21.100   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   13                                                            
CONECT   24   10   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    3                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0248734
HETATM    1  N1  UNL     1       0.662   2.762  -0.599  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.156   1.645  -0.909  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.081   1.202  -2.073  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.074   0.990   0.096  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.474   1.230  -0.266  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.941   2.641  -0.303  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.996   3.248   1.045  1.00  0.00           C  
HETATM    8  F1  UNL     1      -3.866   2.498   1.859  1.00  0.00           F  
HETATM    9  F2  UNL     1      -3.592   4.489   0.963  1.00  0.00           F  
HETATM   10  F3  UNL     1      -1.787   3.421   1.629  1.00  0.00           F  
HETATM   11  N2  UNL     1      -0.796  -0.433   0.216  1.00  0.00           N  
HETATM   12  C6  UNL     1       0.542  -0.781   0.388  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.738   0.002   0.444  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.286   0.656   1.542  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.642   1.010   1.542  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.474   0.760   0.526  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.931   0.803   0.530  1.00  0.00           C  
HETATM   18  N3  UNL     1       6.795   0.935  -0.435  1.00  0.00           N  
HETATM   19  C12 UNL     1       8.057   0.665  -0.018  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.926   0.357   1.265  1.00  0.00           O  
HETATM   21  N4  UNL     1       6.667   0.421   1.657  1.00  0.00           N  
HETATM   22  C13 UNL     1       3.933   0.105  -0.632  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.638  -0.232  -0.611  1.00  0.00           C  
HETATM   24  F4  UNL     1       2.156  -0.818  -1.770  1.00  0.00           F  
HETATM   25  S1  UNL     1      -1.391  -1.371  -1.129  1.00  0.00           S  
HETATM   26  O3  UNL     1      -1.652  -0.672  -2.363  1.00  0.00           O  
HETATM   27  O4  UNL     1      -0.247  -2.364  -1.443  1.00  0.00           O  
HETATM   28  C15 UNL     1      -2.722  -2.447  -0.648  1.00  0.00           C  
HETATM   29  C16 UNL     1      -4.011  -1.952  -0.624  1.00  0.00           C  
HETATM   30  C17 UNL     1      -5.043  -2.847  -0.282  1.00  0.00           C  
HETATM   31  C18 UNL     1      -4.792  -4.159   0.013  1.00  0.00           C  
HETATM   32 CL1  UNL     1      -6.091  -5.274   0.429  1.00  0.00          CL  
HETATM   33  C19 UNL     1      -3.478  -4.670  -0.013  1.00  0.00           C  
HETATM   34  C20 UNL     1      -2.505  -3.767  -0.349  1.00  0.00           C  
HETATM   35  H1  UNL     1       0.498   3.311   0.284  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.433   3.041  -1.243  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.761   1.467   1.033  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.176   0.641   0.421  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.748   0.822  -1.287  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.997   2.647  -0.748  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.380   3.290  -1.042  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.718  -1.828  -0.051  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.486  -1.207   1.541  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.666   0.866   2.389  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.066   1.505   2.420  1.00  0.00           H  
HETATM   46  H12 UNL     1       8.897   0.713  -0.662  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.588  -0.058  -1.451  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.258  -0.937  -0.850  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.032  -2.467  -0.286  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.277  -5.678   0.225  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.473  -4.178  -0.368  1.00  0.00           H  
CONECT    1    2   35   36
CONECT    2    3    3    4
CONECT    4    5   11   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   10
CONECT   11   12   25
CONECT   12   13   42   43
CONECT   13   14   14   23
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   22
CONECT   17   18   21   21
CONECT   18   19   19
CONECT   19   20   46
CONECT   20   21
CONECT   22   23   23   47
CONECT   23   24
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   29   29   34
CONECT   29   30   48
CONECT   30   31   31   49
CONECT   31   32   33
CONECT   33   34   34   50
CONECT   34   51
END

HMDB0248734
     RDKit          3D
Avagacestat
 51 53  0  0  0  0  0  0  0  0999 V2000
    0.6620    2.7617   -0.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    1.6449   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.2015   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.9895    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.2295   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    2.6409   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.2480    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    2.4982    1.8588 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    4.4892    0.9628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    3.4205    1.6286 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.4328    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -0.7811    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.0024    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.6558    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.0096    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.7597    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.8030    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    0.9348   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573    0.6652   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    0.3572    1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    0.4208    1.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.1048   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.2322   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -0.8175   -1.7702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -1.3709   -1.1290 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6523   -0.6725   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.3637   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -2.4472   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.9524   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431   -2.8471   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -4.1587    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -5.2744    0.4288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -4.6700   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.7674   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    3.3106    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    3.0414   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.4675    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.6414    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.8220   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    2.6471   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    3.2905   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.8284   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -1.2073    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.8656    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.5051    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    0.7130   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.0585   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.9370   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -2.4668   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -5.6781    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -4.1775   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 23 13  1  0
 34 28  1  0
 21 17  2  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 19 46  1  0
 22 47  1  0
 29 48  1  0
 30 49  1  0
 33 50  1  0
 34 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,5,5-Trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanimidate	Generator
5,5,5-Trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulphonamido)pentanimidate	Generator
5,5,5-Trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulphonamido)pentanimidic acid	Generator

Chemical Formula

C₂₀H₁₇ClF₄N₄O₄S

Average Molecular Weight

520.88

Monoisotopic Molecular Weight

520.0595166

IUPAC Name

5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

Traditional Name

5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

CAS Registry Number

Not Available

SMILES

NC(=O)C(CCC(F)(F)F)N(CC1=C(F)C=C(C=C1)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)

InChI Key

XEAOPVUAMONVLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Alpha-amino acid or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Fluorobenzene
Halobenzene
Chlorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Fatty amide
Fatty acyl
Benzenoid
Organosulfonic acid amide
Monocyclic benzene moiety
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Azacycle
Oxacycle
Carboxylic acid derivative
Alkyl fluoride
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
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)

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	3.17	ALOGPS
logP	3.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	119.39 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.98 m³·mol⁻¹	ChemAxon
Polarizability	44.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	210.258	30932474
DeepCCS	[M-H]-	207.862	30932474
DeepCCS	[M-2H]-	240.746	30932474
DeepCCS	[M+Na]+	216.227	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	200.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avagacestat	NC(=O)C(CCC(F)(F)F)N(CC1=C(F)C=C(C=C1)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1	4716.0	Standard polar	33892256
Avagacestat	NC(=O)C(CCC(F)(F)F)N(CC1=C(F)C=C(C=C1)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1	3210.2	Standard non polar	33892256
Avagacestat	NC(=O)C(CCC(F)(F)F)N(CC1=C(F)C=C(C=C1)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1	3305.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avagacestat,1TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1	3386.0	Semi standard non polar	33892256
Avagacestat,1TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1	3452.9	Standard non polar	33892256
Avagacestat,1TMS,isomer #1	C[Si](C)(C)NC(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1	4440.2	Standard polar	33892256
Avagacestat,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	3482.4	Semi standard non polar	33892256
Avagacestat,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	3625.1	Standard non polar	33892256
Avagacestat,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	4131.2	Standard polar	33892256
Avagacestat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1	3616.9	Semi standard non polar	33892256
Avagacestat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1	3694.0	Standard non polar	33892256
Avagacestat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1	4420.9	Standard polar	33892256
Avagacestat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3892.3	Semi standard non polar	33892256
Avagacestat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	4070.4	Standard non polar	33892256
Avagacestat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CCC(F)(F)F)N(CC1=CC=C(C2=NOC=N2)C=C1F)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	4157.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avagacestat 10V, Positive-QTOF	splash10-00di-0002090000-b9f14e9c29dfc34c4f59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avagacestat 20V, Positive-QTOF	splash10-00b9-0808590000-bbf11b65ae823d53f372	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avagacestat 40V, Positive-QTOF	splash10-004i-0901000000-76dc9b55d9d513b7742f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avagacestat 10V, Negative-QTOF	splash10-014i-0000090000-a5b69ecba7ee5534e8ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avagacestat 20V, Negative-QTOF	splash10-0092-1401910000-4cabc388777dc718b02d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avagacestat 40V, Negative-QTOF	splash10-001i-9100000000-5842f9e65704f7c5f9fb	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

26544693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50941212

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 Avagacestat (HMDB0248734)

MOL for HMDB0248734 (Avagacestat)

3D MOL for HMDB0248734 (Avagacestat)

3D SDF for HMDB0248734 (Avagacestat)

3D-SDF for HMDB0248734 (Avagacestat)

PDB for HMDB0248734 (Avagacestat)

3D PDB for HMDB0248734 (Avagacestat)

SMILES for HMDB0248734 (Avagacestat)

INCHI for HMDB0248734 (Avagacestat)

Structure for HMDB0248734 (Avagacestat)

3D Structure for HMDB0248734 (Avagacestat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra