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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:24:27 UTC

Update Date

2021-09-26 23:10:37 UTC

HMDB ID

HMDB0255626

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nirogacestat

Description

2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanimidic acid belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nirogacestat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nirogacestat 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


  Mrv1652309112117242D          

 35 37  0  0  0  0            999 V2000
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END

HMDB0255626
     RDKit          3D
Nirogacestat
 76 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112117242D          

 35 37  0  0  0  0            999 V2000
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255626

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)

> <INCHI_KEY>
VFCRKLWBYMDAED-UHFFFAOYSA-N

> <FORMULA>
C27H41F2N5O

> <MOLECULAR_WEIGHT>
489.656

> <EXACT_MASS>
489.327917286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.86281478713158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanamide

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.502433809858386

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.477693560891344

> <JCHEM_PKA_STRONGEST_BASIC>
10.45284913268147

> <JCHEM_POLAR_SURFACE_AREA>
70.98

> <JCHEM_REFRACTIVITY>
138.14409999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}imidazol-4-yl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255626
     RDKit          3D
Nirogacestat
 76 78  0  0  0  0  0  0  0  0999 V2000
    1.6310   -0.4798    3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.5345    3.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.4041    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -1.5030    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -1.3597   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.3402   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    1.0343   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    2.0095   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121    1.4469   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    2.0809   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    1.5521   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952    2.1372   -2.6335 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    0.4104   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808   -0.2325   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -1.3550    0.2194 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    0.3111   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.3482    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.0483    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.0260   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.6855    0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -1.2061    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -1.6748    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.9199   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.1556   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -0.8436    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423   -2.6679   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.3871   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550   -0.4654   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    0.1721   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569    1.6475   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699    2.5093   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3073    2.0381    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150    2.0252   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.0496   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -0.1005   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    0.2567    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.1770    4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -0.8626    3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.5633    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -1.4613    4.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -2.1952    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -0.4606    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -2.6755    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.9456   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -0.6747   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.0786   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    1.5084   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    2.5759   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.8417   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    2.9706   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7756   -0.0608   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.4040    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    0.1036    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.5333    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -2.5435    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.2216    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -1.0789    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -1.4140    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -3.2644    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -2.9922   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -2.8563   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.6922   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    0.6749   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646   -1.3772   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.2848   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -0.0383    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    3.5675   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    2.1763    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    2.7146   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0472    1.2206    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8236    2.9345    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8156    2.3087    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146    2.5595   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2280    1.1731   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6052    2.7841   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    0.8437   -1.3387 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 23 34  1  0
 34 35  2  0
 17  6  1  0
 35 21  1  0
 16  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  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   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.955  -2.667   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.955   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.495   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.400   1.246   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.865   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.865  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.400  -1.246   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.110   1.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.205   2.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.016   0.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.356   2.580   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      17.763   1.954   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      19.009   2.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.416   2.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.823   1.606   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.042   3.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.790   0.826   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.875  -2.667   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.335  -2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.565  -4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.025  -4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.715  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.055  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.715   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.255   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM   34  F   UNK     0       3.025   1.334   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0      -1.595  -1.334   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   24                                                       
CONECT   34   31                                                            
CONECT   35   29                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0255626
HETATM    1  C1  UNL     1       1.631  -0.480   3.133  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.680  -1.534   3.117  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.740  -1.404   2.064  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.335  -1.503   0.650  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.321  -1.360  -0.328  1.00  0.00           N  
HETATM    6  C5  UNL     1       5.157  -0.340  -0.605  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.737   1.034  -0.974  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.872   2.010  -1.149  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.212   1.447  -1.177  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.206   2.081  -1.915  1.00  0.00           C  
HETATM   11  C10 UNL     1       9.500   1.552  -1.932  1.00  0.00           C  
HETATM   12  F1  UNL     1      10.495   2.137  -2.633  1.00  0.00           F  
HETATM   13  C11 UNL     1       9.790   0.410  -1.223  1.00  0.00           C  
HETATM   14  C12 UNL     1       8.781  -0.233  -0.474  1.00  0.00           C  
HETATM   15  F2  UNL     1       9.081  -1.355   0.219  1.00  0.00           F  
HETATM   16  C13 UNL     1       7.521   0.311  -0.478  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.408  -0.348   0.286  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.986  -1.048   0.271  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.881  -0.026  -0.446  1.00  0.00           O  
HETATM   20  N2  UNL     1       0.777  -1.686   0.650  1.00  0.00           N  
HETATM   21  C16 UNL     1      -0.498  -1.206   0.234  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.745  -1.675   0.474  1.00  0.00           C  
HETATM   23  N3  UNL     1      -2.681  -0.920  -0.120  1.00  0.00           N  
HETATM   24  C18 UNL     1      -4.136  -1.156  -0.070  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.562  -0.844   1.325  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.342  -2.668  -0.358  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.775  -0.387  -1.174  1.00  0.00           C  
HETATM   28  N4  UNL     1      -6.155  -0.465  -1.326  1.00  0.00           N  
HETATM   29  C22 UNL     1      -7.082   0.172  -0.508  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.257   1.648  -0.636  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.070   2.509  -0.377  1.00  0.00           C  
HETATM   32  C25 UNL     1      -8.307   2.038   0.419  1.00  0.00           C  
HETATM   33  C26 UNL     1      -7.815   2.025  -2.005  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.026   0.050  -0.750  1.00  0.00           C  
HETATM   35  N5  UNL     1      -0.683  -0.100  -0.551  1.00  0.00           N  
HETATM   36  H1  UNL     1       1.762   0.257   2.317  1.00  0.00           H  
HETATM   37  H2  UNL     1       1.731   0.177   4.071  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.587  -0.863   3.241  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.248  -2.563   3.161  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.242  -1.461   4.100  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.503  -2.195   2.351  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.282  -0.461   2.321  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.151  -2.675   0.573  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.024  -1.946  -1.162  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.683  -0.675  -1.610  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.132   1.079  -1.906  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.064   1.508  -0.195  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.730   2.576  -2.118  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.793   2.842  -0.371  1.00  0.00           H  
HETATM   50  H15 UNL     1       8.051   2.971  -2.488  1.00  0.00           H  
HETATM   51  H16 UNL     1      10.776  -0.061  -1.189  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.708  -1.404   0.421  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.267   0.104   1.259  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.791  -2.533   1.243  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.988  -2.544   1.064  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.781   0.222   1.440  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.699  -1.079   2.016  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.460  -1.414   1.667  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.191  -3.264   0.562  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.515  -2.992  -1.054  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.283  -2.856  -0.880  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.278  -0.692  -2.153  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.394   0.675  -1.057  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.465  -1.377  -1.674  1.00  0.00           H  
HETATM   65  H30 UNL     1      -8.106  -0.285  -0.748  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.989  -0.038   0.586  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.400   3.567  -0.087  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.459   2.176   0.451  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.503   2.715  -1.331  1.00  0.00           H  
HETATM   70  H35 UNL     1      -9.047   1.221   0.511  1.00  0.00           H  
HETATM   71  H36 UNL     1      -8.824   2.935   0.038  1.00  0.00           H  
HETATM   72  H37 UNL     1      -7.816   2.309   1.371  1.00  0.00           H  
HETATM   73  H38 UNL     1      -7.015   2.560  -2.597  1.00  0.00           H  
HETATM   74  H39 UNL     1      -8.228   1.173  -2.540  1.00  0.00           H  
HETATM   75  H40 UNL     1      -8.605   2.784  -1.843  1.00  0.00           H  
HETATM   76  H41 UNL     1      -2.455   0.844  -1.339  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   18   43
CONECT    5    6   44
CONECT    6    7   17   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   10   16
CONECT   10   11   50
CONECT   11   12   13   13
CONECT   13   14   51
CONECT   14   15   16   16
CONECT   16   17
CONECT   17   52   53
CONECT   18   19   19   20
CONECT   20   21   54
CONECT   21   22   22   35
CONECT   22   23   55
CONECT   23   24   34
CONECT   24   25   26   27
CONECT   25   56   57   58
CONECT   26   59   60   61
CONECT   27   28   62   63
CONECT   28   29   64
CONECT   29   30   65   66
CONECT   30   31   32   33
CONECT   31   67   68   69
CONECT   32   70   71   72
CONECT   33   73   74   75
CONECT   34   35   35   76
END

HMDB0255626
     RDKit          3D
Nirogacestat
 76 78  0  0  0  0  0  0  0  0999 V2000
    1.6310   -0.4798    3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.5345    3.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.4041    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -1.5030    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -1.3597   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.3402   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    1.0343   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    2.0095   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121    1.4469   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    2.0809   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    1.5521   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952    2.1372   -2.6335 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    0.4104   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808   -0.2325   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810   -1.3550    0.2194 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    0.3111   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.3482    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.0483    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.0260   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.6855    0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -1.2061    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -1.6748    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.9199   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.1556   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -0.8436    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423   -2.6679   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.3871   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550   -0.4654   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    0.1721   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569    1.6475   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699    2.5093   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3073    2.0381    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150    2.0252   -2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.0496   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -0.1005   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    0.2567    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.1770    4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -0.8626    3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.5633    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -1.4613    4.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -2.1952    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -0.4606    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -2.6755    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.9456   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -0.6747   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.0786   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    1.5084   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    2.5759   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.8417   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    2.9706   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7756   -0.0608   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.4040    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    0.1036    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.5333    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -2.5435    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.2216    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -1.0789    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -1.4140    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -3.2644    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -2.9922   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -2.8563   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.6922   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    0.6749   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646   -1.3772   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.2848   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -0.0383    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    3.5675   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    2.1763    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025    2.7146   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0472    1.2206    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8236    2.9345    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8156    2.3087    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146    2.5595   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2280    1.1731   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6052    2.7841   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    0.8437   -1.3387 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 23 34  1  0
 34 35  2  0
 17  6  1  0
 35 21  1  0
 16  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanimidate	Generator
2-(5,7-Difluoro-1,2,3,4-tetrahydronaphthalen-3-ylamino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamide	MeSH

Chemical Formula

C₂₇H₄₁F₂N₅O

Average Molecular Weight

489.656

Monoisotopic Molecular Weight

489.327917286

IUPAC Name

2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanamide

Traditional Name

2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}imidazol-4-yl)pentanamide

CAS Registry Number

Not Available

SMILES

CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C

InChI Identifier

InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)

InChI Key

VFCRKLWBYMDAED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Tetralin
N-arylamide
Aralkylamine
Aryl fluoride
Aryl halide
Fatty acyl
Fatty amide
Imidolactam
Benzenoid
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.9	ALOGPS
logP	5.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	10.45	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	70.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.14 m³·mol⁻¹	ChemAxon
Polarizability	54.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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]+	221.272	30932474
DeepCCS	[M-H]-	218.876	30932474
DeepCCS	[M-2H]-	251.76	30932474
DeepCCS	[M+Na]+	227.184	30932474
AllCCS	[M+H]+	223.0	32859911
AllCCS	[M+H-H2O]+	221.5	32859911
AllCCS	[M+NH4]+	224.3	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nirogacestat	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C	4118.2	Standard polar	33892256
Nirogacestat	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C	3255.5	Standard non polar	33892256
Nirogacestat	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C	3412.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nirogacestat,1TMS,isomer #1	CCCC(C(=O)NC1=CN(C(C)(C)CNCC(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3318.1	Semi standard non polar	33892256
Nirogacestat,1TMS,isomer #1	CCCC(C(=O)NC1=CN(C(C)(C)CNCC(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3237.8	Standard non polar	33892256
Nirogacestat,1TMS,isomer #1	CCCC(C(=O)NC1=CN(C(C)(C)CNCC(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	4314.3	Standard polar	33892256
Nirogacestat,1TMS,isomer #2	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C	3132.1	Semi standard non polar	33892256
Nirogacestat,1TMS,isomer #2	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C	3282.5	Standard non polar	33892256
Nirogacestat,1TMS,isomer #2	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C	3922.7	Standard polar	33892256
Nirogacestat,1TMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1	3409.3	Semi standard non polar	33892256
Nirogacestat,1TMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1	3317.3	Standard non polar	33892256
Nirogacestat,1TMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1	4298.1	Standard polar	33892256
Nirogacestat,2TMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3201.5	Semi standard non polar	33892256
Nirogacestat,2TMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3285.3	Standard non polar	33892256
Nirogacestat,2TMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3816.0	Standard polar	33892256
Nirogacestat,2TMS,isomer #2	CCCC(C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3439.0	Semi standard non polar	33892256
Nirogacestat,2TMS,isomer #2	CCCC(C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3361.6	Standard non polar	33892256
Nirogacestat,2TMS,isomer #2	CCCC(C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	4161.4	Standard polar	33892256
Nirogacestat,2TMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)[Si](C)(C)C	3247.8	Semi standard non polar	33892256
Nirogacestat,2TMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)[Si](C)(C)C	3407.8	Standard non polar	33892256
Nirogacestat,2TMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)[Si](C)(C)C	3759.0	Standard polar	33892256
Nirogacestat,3TMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)[Si](C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3371.3	Semi standard non polar	33892256
Nirogacestat,3TMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)[Si](C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3406.3	Standard non polar	33892256
Nirogacestat,3TMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C)C=N1)[Si](C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C	3665.0	Standard polar	33892256
Nirogacestat,1TBDMS,isomer #1	CCCC(C(=O)NC1=CN(C(C)(C)CNCC(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3515.7	Semi standard non polar	33892256
Nirogacestat,1TBDMS,isomer #1	CCCC(C(=O)NC1=CN(C(C)(C)CNCC(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3430.5	Standard non polar	33892256
Nirogacestat,1TBDMS,isomer #1	CCCC(C(=O)NC1=CN(C(C)(C)CNCC(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	4340.7	Standard polar	33892256
Nirogacestat,1TBDMS,isomer #2	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3317.5	Semi standard non polar	33892256
Nirogacestat,1TBDMS,isomer #2	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3484.5	Standard non polar	33892256
Nirogacestat,1TBDMS,isomer #2	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3974.4	Standard polar	33892256
Nirogacestat,1TBDMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1	3629.1	Semi standard non polar	33892256
Nirogacestat,1TBDMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1	3505.9	Standard non polar	33892256
Nirogacestat,1TBDMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1	4351.3	Standard polar	33892256
Nirogacestat,2TBDMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3583.3	Semi standard non polar	33892256
Nirogacestat,2TBDMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3647.1	Standard non polar	33892256
Nirogacestat,2TBDMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CNCC(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3923.2	Standard polar	33892256
Nirogacestat,2TBDMS,isomer #2	CCCC(C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3862.8	Semi standard non polar	33892256
Nirogacestat,2TBDMS,isomer #2	CCCC(C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3722.2	Standard non polar	33892256
Nirogacestat,2TBDMS,isomer #2	CCCC(C(=O)NC1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	4252.6	Standard polar	33892256
Nirogacestat,2TBDMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3660.9	Semi standard non polar	33892256
Nirogacestat,2TBDMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3782.8	Standard non polar	33892256
Nirogacestat,2TBDMS,isomer #3	CCCC(NC1CCC2=CC(F)=CC(F)=C2C1)C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3888.3	Standard polar	33892256
Nirogacestat,3TBDMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3968.4	Semi standard non polar	33892256
Nirogacestat,3TBDMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3936.3	Standard non polar	33892256
Nirogacestat,3TBDMS,isomer #1	CCCC(C(=O)N(C1=CN(C(C)(C)CN(CC(C)(C)C)[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC(F)=CC(F)=C2C1)[Si](C)(C)C(C)(C)C	3853.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nirogacestat GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-9542700000-aa887508f51682b84f8f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nirogacestat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

9845091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11670360

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 Nirogacestat (HMDB0255626)

MOL for HMDB0255626 (Nirogacestat)

3D MOL for HMDB0255626 (Nirogacestat)

3D SDF for HMDB0255626 (Nirogacestat)

3D-SDF for HMDB0255626 (Nirogacestat)

PDB for HMDB0255626 (Nirogacestat)

3D PDB for HMDB0255626 (Nirogacestat)

SMILES for HMDB0255626 (Nirogacestat)

INCHI for HMDB0255626 (Nirogacestat)

Structure for HMDB0255626 (Nirogacestat)

3D Structure for HMDB0255626 (Nirogacestat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra