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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:14:42 UTC

Update Date

2021-09-24 20:14:42 UTC

HMDB ID

HMDB0304862

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Berotralstat

Description

Berotralstat belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on Berotralstat.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309242122152D          

 41 45  0  0  1  0            999 V2000
   -3.8350    5.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    5.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    4.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 38  1  0  0  0  0
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 38 41  1  0  0  0  0
M  END

HMDB0304862
     RDKit          3D
Berotralstat
 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309242122152D          

 41 45  0  0  1  0            999 V2000
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  3  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304862

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1=CC(=CC=C1)N1N=C(C=C1C(=O)NC1=CC(=CC=C1F)[C@H](NCC1CC1)C1=CC=CC(=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

> <INCHI_KEY>
UXNXMBYCBRBRFD-MUUNZHRXSA-N

> <FORMULA>
C30H26F4N6O

> <MOLECULAR_WEIGHT>
562.573

> <EXACT_MASS>
562.210422133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.98648741550153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.467134766304954

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09838213165337

> <JCHEM_PKA_STRONGEST_BASIC>
9.310894926559088

> <JCHEM_POLAR_SURFACE_AREA>
108.75999999999999

> <JCHEM_REFRACTIVITY>
149.31659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-5-(trifluoromethyl)pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304862
     RDKit          3D
Berotralstat
 67 71  0  0  0  0  0  0  0  0999 V2000
   -3.1680   -0.0696   -4.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.3800   -3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    0.9388   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    2.1075   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.6263   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.9807    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.8166    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.1269    1.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9177   -0.1648    2.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -0.8008    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -1.2274    2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255   -0.2251    3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -0.8825    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.9251    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -2.2332    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -3.1992    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.8247    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -3.7479    0.0817 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.4950   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.2332   -0.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    0.0069   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    1.0808   -0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    0.0563   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.2213   -3.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.1257   -4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.3401   -5.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.6438   -6.3934 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -0.2570   -5.9769 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -1.5714   -5.9770 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    0.1899   -3.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.3009   -2.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    0.5990   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.6390   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    1.9808    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    1.2393    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    0.1891    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -0.6371    2.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -0.2463    3.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -0.1338    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.5854    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.3216   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    2.6036   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    3.5475   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    2.4291    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.9338    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.5434    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -0.1051    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.6649    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -2.2406    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1826   -0.4969    4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    0.8169    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589   -0.3682    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3561   -1.6245    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.5429    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -4.2172    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -2.0819   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.4552   -3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    2.2396   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    2.8026    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261    1.4618    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -0.4739    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -1.6945    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -1.1257    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    0.2383    4.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.9660    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.4368    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.6120   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 19 40  2  0
  7 41  2  0
 41  3  1  0
 13 11  1  0
 40 14  1  0
 31 23  1  0
 39 32  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  1
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 20 56  1  0
 24 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 37 61  1  0
 37 62  1  0
 38 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  N   UNK     0      -7.159   9.683   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.694  10.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.550   9.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.085   9.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.941   8.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.261   7.068   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.725   6.592   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.870   7.622   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.476   9.050   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.000  10.514   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.540  10.514   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.016   9.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770   8.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.770   6.605   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.564   5.835   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.104   5.835   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.104   4.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437   3.525   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.437   1.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   1.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.770   1.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.770   3.525   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0      -0.564   4.295   0.000  0.00  0.00           F+0
HETATM   24  C   UNK     0       4.771   1.215   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.771  -0.325   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.105  -1.095   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.105  -2.635   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.875  -3.969   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.969   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.105   1.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.105   3.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.438   4.295   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.772   3.525   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.772   1.985   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.438   1.215   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.106   1.215   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.439   0.445   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.445  11.760   0.000  0.00  0.00           C+0
HETATM   39  F   UNK     0       3.350  13.006   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0       3.691  10.855   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0       1.199  12.665   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    5   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   19   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27                                                       
CONECT   30   24   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   11   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0304862
HETATM    1  N1  UNL     1      -3.168  -0.070  -4.621  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.339   0.380  -3.549  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.576   0.939  -2.229  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.289   2.108  -2.047  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.514   2.626  -0.794  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.027   1.981   0.307  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.312   0.817   0.187  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.828   0.127   1.399  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.918  -0.165   2.271  1.00  0.00           N  
HETATM   10  C8  UNL     1      -5.033  -0.801   1.609  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.115  -1.227   2.558  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.826  -0.225   3.419  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.548  -0.882   2.296  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.872  -0.925   1.130  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.969  -2.233   1.508  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.032  -3.199   1.168  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.043  -2.825   0.420  1.00  0.00           C  
HETATM   18  F1  UNL     1       0.971  -3.748   0.082  1.00  0.00           F  
HETATM   19  C16 UNL     1       0.212  -1.495  -0.005  1.00  0.00           C  
HETATM   20  N3  UNL     1       1.296  -1.233  -0.875  1.00  0.00           N  
HETATM   21  C17 UNL     1       1.843   0.007  -1.228  1.00  0.00           C  
HETATM   22  O1  UNL     1       1.421   1.081  -0.736  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.939   0.056  -2.209  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.698  -0.221  -3.551  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.905  -0.126  -4.213  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.109  -0.340  -5.684  1.00  0.00           C  
HETATM   27  F2  UNL     1       3.429   0.644  -6.393  1.00  0.00           F  
HETATM   28  F3  UNL     1       5.430  -0.257  -5.977  1.00  0.00           F  
HETATM   29  F4  UNL     1       3.564  -1.571  -5.977  1.00  0.00           F  
HETATM   30  N4  UNL     1       4.794   0.190  -3.293  1.00  0.00           N  
HETATM   31  N5  UNL     1       4.212   0.301  -2.075  1.00  0.00           N  
HETATM   32  C22 UNL     1       4.977   0.599  -0.891  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.878   1.639  -0.935  1.00  0.00           C  
HETATM   34  C24 UNL     1       6.697   1.981   0.115  1.00  0.00           C  
HETATM   35  C25 UNL     1       6.596   1.239   1.253  1.00  0.00           C  
HETATM   36  C26 UNL     1       5.707   0.189   1.344  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.604  -0.637   2.577  1.00  0.00           C  
HETATM   38  N6  UNL     1       6.700  -0.246   3.464  1.00  0.00           N  
HETATM   39  C28 UNL     1       4.891  -0.134   0.267  1.00  0.00           C  
HETATM   40  C29 UNL     1      -0.748  -0.585   0.362  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.103   0.322  -1.092  1.00  0.00           C  
HETATM   42  H1  UNL     1      -4.672   2.604  -2.945  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.087   3.547  -0.718  1.00  0.00           H  
HETATM   44  H3  UNL     1      -4.231   2.429   1.278  1.00  0.00           H  
HETATM   45  H4  UNL     1      -2.227   0.934   1.968  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.688  -0.543   3.186  1.00  0.00           H  
HETATM   47  H6  UNL     1      -5.460  -0.105   0.816  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.684  -1.665   1.038  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.006  -2.241   3.056  1.00  0.00           H  
HETATM   50  H9  UNL     1      -7.183  -0.497   4.427  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.471   0.817   3.347  1.00  0.00           H  
HETATM   52  H11 UNL     1      -7.759  -0.368   1.342  1.00  0.00           H  
HETATM   53  H12 UNL     1      -8.356  -1.625   2.550  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.801  -2.543   2.101  1.00  0.00           H  
HETATM   55  H14 UNL     1      -1.189  -4.217   1.513  1.00  0.00           H  
HETATM   56  H15 UNL     1       1.781  -2.082  -1.348  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.753  -0.455  -3.977  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.970   2.240  -1.848  1.00  0.00           H  
HETATM   59  H18 UNL     1       7.419   2.803   0.091  1.00  0.00           H  
HETATM   60  H19 UNL     1       7.226   1.462   2.129  1.00  0.00           H  
HETATM   61  H20 UNL     1       4.660  -0.474   3.132  1.00  0.00           H  
HETATM   62  H21 UNL     1       5.739  -1.694   2.255  1.00  0.00           H  
HETATM   63  H22 UNL     1       7.206  -1.126   3.772  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.338   0.238   4.319  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.185  -0.966   0.341  1.00  0.00           H  
HETATM   66  H25 UNL     1      -0.627   0.437   0.044  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.538  -0.612  -1.234  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   44
CONECT    7    8   41   41
CONECT    8    9   14   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   13   49
CONECT   12   13   50   51
CONECT   13   52   53
CONECT   14   15   15   40
CONECT   15   16   54
CONECT   16   17   17   55
CONECT   17   18   19
CONECT   19   20   40   40
CONECT   20   21   56
CONECT   21   22   22   23
CONECT   23   24   24   31
CONECT   24   25   57
CONECT   25   26   30   30
CONECT   26   27   28   29
CONECT   30   31
CONECT   31   32
CONECT   32   33   33   39
CONECT   33   34   58
CONECT   34   35   35   59
CONECT   35   36   60
CONECT   36   37   39   39
CONECT   37   38   61   62
CONECT   38   63   64
CONECT   39   65
CONECT   40   66
CONECT   41   67
END

HMDB0304862
     RDKit          3D
Berotralstat
 67 71  0  0  0  0  0  0  0  0999 V2000
   -3.1680   -0.0696   -4.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.3800   -3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    0.9388   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    2.1075   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    2.6263   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.9807    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.8166    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.1269    1.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9177   -0.1648    2.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -0.8008    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -1.2274    2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255   -0.2251    3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -0.8825    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.9251    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -2.2332    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -3.1992    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.8247    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -3.7479    0.0817 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.4950   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.2332   -0.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    0.0069   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    1.0808   -0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    0.0563   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.2213   -3.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.1257   -4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.3401   -5.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.6438   -6.3934 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -0.2570   -5.9769 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -1.5714   -5.9770 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    0.1899   -3.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.3009   -2.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    0.5990   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    1.6390   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    1.9808    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    1.2393    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    0.1891    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -0.6371    2.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -0.2463    3.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -0.1338    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.5854    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.3216   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    2.6036   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    3.5475   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    2.4291    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.9338    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.5434    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -0.1051    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -1.6649    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -2.2406    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1826   -0.4969    4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    0.8169    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589   -0.3682    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3561   -1.6245    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.5429    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -4.2172    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -2.0819   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.4552   -3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    2.2396   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    2.8026    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261    1.4618    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -0.4739    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -1.6945    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -1.1257    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    0.2383    4.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.9660    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.4368    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.6120   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  2  0
 19 40  2  0
  7 41  2  0
 41  3  1  0
 13 11  1  0
 40 14  1  0
 31 23  1  0
 39 32  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  1
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 20 56  1  0
 24 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 37 61  1  0
 37 62  1  0
 38 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[3-(Aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboximidate	HMDB
1-(3-(Aminomethyl)phenyl)-N-(5-((R)-(3-cyanophenyl)((cyclopropylmethyl)amino)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide	HMDB
1H-Pyrazole-5-carboxamide, 1-(3-(aminomethyl)phenyl)-N-(5-((R)-(3-cyanophenyl)((cyclopropylmethyl)	HMDB

Chemical Formula

C₃₀H₂₆F₄N₆O

Average Molecular Weight

562.573

Monoisotopic Molecular Weight

562.210422133

IUPAC Name

1-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

Traditional Name

2-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-5-(trifluoromethyl)pyrazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

NCC1=CC(=CC=C1)N1N=C(C=C1C(=O)NC1=CC(=CC=C1F)[C@H](NCC1CC1)C1=CC=CC(=C1)C#N)C(F)(F)F

InChI Identifier

InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

InChI Key

UXNXMBYCBRBRFD-MUUNZHRXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
Diphenylmethane
Phenylpyrazole
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Phenylmethylamine
Benzylamine
Benzonitrile
Aralkylamine
Halobenzene
Fluorobenzene
Aryl halide
Aryl fluoride
Heteroaromatic compound
Pyrazole
Azole
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Nitrile
Carbonitrile
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Amine
Alkyl halide
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304862)

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	4.8	ALOGPS
logP	5.47	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.1	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	149.32 m³·mol⁻¹	ChemAxon
Polarizability	55.99 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	229.374	32859911
AllCCS	[M+H-H2O]+	227.941	32859911
AllCCS	[M+Na]+	231.035	32859911
AllCCS	[M+NH4]+	230.669	32859911
AllCCS	[M-H]-	217.361	32859911
AllCCS	[M+Na-2H]-	218.033	32859911
AllCCS	[M+HCOO]-	218.932	32859911
DeepCCS	[M+H]+	215.245	30932474
DeepCCS	[M-H]-	213.183	30932474
DeepCCS	[M-2H]-	246.422	30932474
DeepCCS	[M+Na]+	220.986	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Berotralstat,1TMS,isomer #1	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1	4255.9	Semi standard non polar	33892256
Berotralstat,1TMS,isomer #1	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1	4078.9	Standard non polar	33892256
Berotralstat,1TMS,isomer #1	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1	5538.9	Standard polar	33892256
Berotralstat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	4061.4	Semi standard non polar	33892256
Berotralstat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	3933.1	Standard non polar	33892256
Berotralstat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	5530.7	Standard polar	33892256
Berotralstat,1TMS,isomer #3	C[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN)=C2)=C1	4160.0	Semi standard non polar	33892256
Berotralstat,1TMS,isomer #3	C[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN)=C2)=C1	3688.0	Standard non polar	33892256
Berotralstat,1TMS,isomer #3	C[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN)=C2)=C1	5684.8	Standard polar	33892256
Berotralstat,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1)[Si](C)(C)C	4316.7	Semi standard non polar	33892256
Berotralstat,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1)[Si](C)(C)C	4058.9	Standard non polar	33892256
Berotralstat,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1)[Si](C)(C)C	5299.3	Standard polar	33892256
Berotralstat,2TMS,isomer #2	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)[Si](C)(C)C)=C1	4146.5	Semi standard non polar	33892256
Berotralstat,2TMS,isomer #2	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)[Si](C)(C)C)=C1	4012.8	Standard non polar	33892256
Berotralstat,2TMS,isomer #2	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)[Si](C)(C)C)=C1	5105.8	Standard polar	33892256
Berotralstat,2TMS,isomer #3	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C)=CC=C2F)=C1	4224.1	Semi standard non polar	33892256
Berotralstat,2TMS,isomer #3	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C)=CC=C2F)=C1	3775.8	Standard non polar	33892256
Berotralstat,2TMS,isomer #3	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C)=CC=C2F)=C1	5252.6	Standard polar	33892256
Berotralstat,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C)=CC=C1F	4033.7	Semi standard non polar	33892256
Berotralstat,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C)=CC=C1F	3662.4	Standard non polar	33892256
Berotralstat,2TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C)=CC=C1F	5275.0	Standard polar	33892256
Berotralstat,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	4208.7	Semi standard non polar	33892256
Berotralstat,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	3991.8	Standard non polar	33892256
Berotralstat,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	4900.0	Standard polar	33892256
Berotralstat,3TMS,isomer #2	C[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4284.9	Semi standard non polar	33892256
Berotralstat,3TMS,isomer #2	C[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	3795.3	Standard non polar	33892256
Berotralstat,3TMS,isomer #2	C[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	5040.4	Standard polar	33892256
Berotralstat,3TMS,isomer #3	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C)=CC=C2F)[Si](C)(C)C)=C1	4086.4	Semi standard non polar	33892256
Berotralstat,3TMS,isomer #3	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C)=CC=C2F)[Si](C)(C)C)=C1	3776.1	Standard non polar	33892256
Berotralstat,3TMS,isomer #3	C[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C)=CC=C2F)[Si](C)(C)C)=C1	4852.9	Standard polar	33892256
Berotralstat,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C)=CC=C1F	4173.5	Semi standard non polar	33892256
Berotralstat,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C)=CC=C1F	3811.0	Standard non polar	33892256
Berotralstat,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C)=CC=C1F	4688.2	Standard polar	33892256
Berotralstat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1	4423.6	Semi standard non polar	33892256
Berotralstat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1	4217.2	Standard non polar	33892256
Berotralstat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1	5544.3	Standard polar	33892256
Berotralstat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	4258.2	Semi standard non polar	33892256
Berotralstat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	4114.3	Standard non polar	33892256
Berotralstat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@H](NCC2CC2)C2=CC=CC(C#N)=C2)=CC=C1F	5510.1	Standard polar	33892256
Berotralstat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN)=C2)=C1	4343.0	Semi standard non polar	33892256
Berotralstat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN)=C2)=C1	3835.4	Standard non polar	33892256
Berotralstat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CC1)[C@H](C1=CC=CC(C#N)=C1)C1=CC=C(F)C(NC(=O)C2=CC(C(F)(F)F)=NN2C2=CC=CC(CN)=C2)=C1	5677.6	Standard polar	33892256
Berotralstat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1)[Si](C)(C)C(C)(C)C	4678.2	Semi standard non polar	33892256
Berotralstat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1)[Si](C)(C)C(C)(C)C	4402.8	Standard non polar	33892256
Berotralstat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)=C1)[Si](C)(C)C(C)(C)C	5306.1	Standard polar	33892256
Berotralstat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)[Si](C)(C)C(C)(C)C)=C1	4460.3	Semi standard non polar	33892256
Berotralstat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)[Si](C)(C)C(C)(C)C)=C1	4320.4	Standard non polar	33892256
Berotralstat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)N(C2=CC([C@H](NCC3CC3)C3=CC=CC(C#N)=C3)=CC=C2F)[Si](C)(C)C(C)(C)C)=C1	5161.2	Standard polar	33892256
Berotralstat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C(C)(C)C)=CC=C2F)=C1	4544.2	Semi standard non polar	33892256
Berotralstat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C(C)(C)C)=CC=C2F)=C1	4122.6	Standard non polar	33892256
Berotralstat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1=CC=CC(N2N=C(C(F)(F)F)C=C2C(=O)NC2=CC([C@@H](C3=CC=CC(C#N)=C3)N(CC3CC3)[Si](C)(C)C(C)(C)C)=CC=C2F)=C1	5311.7	Standard polar	33892256
Berotralstat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C(C)(C)C)=CC=C1F	4350.2	Semi standard non polar	33892256
Berotralstat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C(C)(C)C)=CC=C1F	3999.7	Standard non polar	33892256
Berotralstat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(F)(F)F)=NN1C1=CC=CC(CN)=C1)C1=CC([C@@H](C2=CC=CC(C#N)=C2)N(CC2CC2)[Si](C)(C)C(C)(C)C)=CC=C1F	5304.6	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 - Berotralstat 10V, Negative-QTOF	splash10-03di-0000090000-a1fc2c6bd05d470c5ce5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Berotralstat 20V, Negative-QTOF	splash10-03di-2011970000-8dd8e2a6763672069bb8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Berotralstat 40V, Negative-QTOF	splash10-014i-9140830000-295070136622d9b44123	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Berotralstat 10V, Positive-QTOF	splash10-01ox-0000690000-54fdb9998260ec55c77e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Berotralstat 20V, Positive-QTOF	splash10-01ox-0030890000-7fbae15767c983ae2223	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Berotralstat 40V, Positive-QTOF	splash10-02tl-0334920000-a94c2017a4c53f828264	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

81368516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Berotralstat

METLIN ID

Not Available

PubChem Compound

137528262

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

Not Available

Showing metabocard for Berotralstat (HMDB0304862)

MOL for HMDB0304862 (Berotralstat)

3D MOL for HMDB0304862 (Berotralstat)

3D SDF for HMDB0304862 (Berotralstat)

3D-SDF for HMDB0304862 (Berotralstat)

PDB for HMDB0304862 (Berotralstat)

3D PDB for HMDB0304862 (Berotralstat)

SMILES for HMDB0304862 (Berotralstat)

INCHI for HMDB0304862 (Berotralstat)

Structure for HMDB0304862 (Berotralstat)

3D Structure for HMDB0304862 (Berotralstat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra