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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:40:29 UTC

Update Date

2021-09-24 20:40:29 UTC

HMDB ID

HMDB0304879

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lasmiditan

Description

Lasmiditan belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Lasmiditan.

Structure

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


  Mrv1652310201622432D          

 27 29  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END

HMDB0304879
     RDKit          3D
Lasmiditan
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9889    2.7091    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    1.3958    0.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.8884   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.4728   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.5842   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.9874   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.8452   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -2.3643   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -3.6665    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -3.9681    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.0070    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -1.7260    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.6586   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -0.7649    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.8722    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.3800    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    1.6552   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    2.0095   -0.3011 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    2.6447   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.3656   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    3.4061   -0.3633 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    1.0864    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    0.1293    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -1.1466    0.4574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.4780   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.3195    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    1.5822    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    2.5446    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    3.3257   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    3.1658    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    1.6154   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    0.7978   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -0.7689   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -1.1978   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.3355   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -4.4111    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -4.9812    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -3.3097    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.2433   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    3.6395   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.8796    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.2027    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.6209   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    2.3291   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    2.0154    1.4302 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 25  8  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 19 40  1  0
 22 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv1652310201622432D          

 27 29  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304879

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(CC1)C(=O)C1=CC=CC(NC(=O)C2=C(F)C=C(F)C=C2F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)

> <INCHI_KEY>
XEDHVZKDSYZQBF-UHFFFAOYSA-N

> <FORMULA>
C19H18F3N3O2

> <MOLECULAR_WEIGHT>
377.367

> <EXACT_MASS>
377.135111321

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60810819913851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.1021396654232496

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.405637054031494

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346729878900494

> <JCHEM_PKA_STRONGEST_BASIC>
7.974235345909874

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
96.15439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lasmiditan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304879
     RDKit          3D
Lasmiditan
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9889    2.7091    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    1.3958    0.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.8884   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.4728   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.5842   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.9874   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.8452   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -2.3643   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -3.6665    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -3.9681    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.0070    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -1.7260    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.6586   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -0.7649    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.8722    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.3800    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    1.6552   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    2.0095   -0.3011 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    2.6447   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.3656   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    3.4061   -0.3633 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    1.0864    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    0.1293    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -1.1466    0.4574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.4780   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.3195    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    1.5822    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    2.5446    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    3.3257   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    3.1658    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    1.6154   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    0.7978   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -0.7689   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -1.1978   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.3355   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -4.4111    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -4.9812    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -3.3097    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.2433   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    3.6395   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.8796    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.2027    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.6209   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    2.3291   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    2.0154    1.4302 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 25  8  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 19 40  1  0
 22 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.668 -16.170   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       8.002 -18.480   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       6.668 -20.790   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       9.336 -25.410   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      12.003 -20.790   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   22                                                            
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0304879
HETATM    1  C1  UNL     1      -4.989   2.709   0.578  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.381   1.396   0.449  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.715   0.888  -0.892  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.141  -0.473  -1.089  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.672  -0.584  -0.818  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.392  -1.987  -0.398  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.310  -2.845  -0.316  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.010  -2.364  -0.074  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.740  -3.666   0.318  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.563  -3.968   0.609  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.582  -3.007   0.516  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.297  -1.726   0.127  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.224  -0.659  -0.010  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.579  -0.765   0.237  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.106  -1.872   0.615  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.506   0.380   0.080  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.107   1.655  -0.183  1.00  0.00           C  
HETATM   18  F1  UNL     1       2.803   2.009  -0.301  1.00  0.00           F  
HETATM   19  C14 UNL     1       5.094   2.645  -0.325  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.435   2.366  -0.206  1.00  0.00           C  
HETATM   21  F2  UNL     1       7.294   3.406  -0.363  1.00  0.00           F  
HETATM   22  C16 UNL     1       6.849   1.086   0.059  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.879   0.129   0.195  1.00  0.00           C  
HETATM   24  F3  UNL     1       6.275  -1.147   0.457  1.00  0.00           F  
HETATM   25  N3  UNL     1      -0.023  -1.478  -0.152  1.00  0.00           N  
HETATM   26  C18 UNL     1      -2.175   0.319   0.263  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.945   1.582   0.446  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.091   2.545   0.537  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.700   3.326  -0.292  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.712   3.166   1.548  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.417   1.615  -1.655  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.820   0.798  -0.898  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.332  -0.769  -2.149  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.717  -1.198  -0.450  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.147  -0.336  -1.767  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.512  -4.411   0.393  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.851  -4.981   0.927  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.587  -3.310   0.759  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.811   0.243  -0.317  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.747   3.639  -0.532  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.896   0.880   0.150  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.063  -0.203   1.254  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.124   0.621  -0.002  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.693   2.329  -0.338  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.664   2.015   1.430  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   26   35
CONECT    6    7    7    8
CONECT    8    9    9   25
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   25   25
CONECT   13   14   39
CONECT   14   15   15   16
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   19   20   20   40
CONECT   20   21   22
CONECT   22   23   23   41
CONECT   23   24
CONECT   26   27   42   43
CONECT   27   44   45
END

HMDB0304879
     RDKit          3D
Lasmiditan
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9889    2.7091    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    1.3958    0.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.8884   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.4728   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.5842   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.9874   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.8452   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -2.3643   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -3.6665    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -3.9681    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.0070    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -1.7260    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.6586   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -0.7649    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.8722    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.3800    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    1.6552   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    2.0095   -0.3011 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    2.6447   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.3656   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    3.4061   -0.3633 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    1.0864    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    0.1293    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -1.1466    0.4574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.4780   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.3195    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    1.5822    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    2.5446    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    3.3257   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    3.1658    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    1.6154   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    0.7978   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -0.7689   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -1.1978   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.3355   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -4.4111    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -4.9812    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -3.3097    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.2433   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    3.6395   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.8796    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.2027    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.6209   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    2.3291   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    2.0154    1.4302 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 25  8  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 19 40  1  0
 22 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
COL-144lasmiditan	ChEMBL
LY573144	ChEMBL
2,4,6-trifluoro-N-(6-((1-Methylpiperidin-4-yl)carbonyl)pyridin-2yl)benzamide	MeSH
Lasmiditan hydrochloride	MeSH
COL-144	MeSH

Chemical Formula

C₁₉H₁₈F₃N₃O₂

Average Molecular Weight

377.367

Monoisotopic Molecular Weight

377.135111321

IUPAC Name

2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide

Traditional Name

lasmiditan

CAS Registry Number

Not Available

SMILES

CN1CCC(CC1)C(=O)C1=CC=CC(NC(=O)C2=C(F)C=C(F)C=C2F)=N1

InChI Identifier

InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)

InChI Key

XEDHVZKDSYZQBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Benzamide
Benzoyl
Aryl ketone
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Gamma-aminoketone
Piperidine
Pyridine
Imidolactam
Vinylogous halide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Amine
Organopnictogen compound
Organic oxide
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	2.76	ALOGPS
logP	3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.15 m³·mol⁻¹	ChemAxon
Polarizability	35.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	187.312	32859911
AllCCS	[M+H-H2O]+	184.404	32859911
AllCCS	[M+Na]+	190.766	32859911
AllCCS	[M+NH4]+	189.997	32859911
AllCCS	[M-H]-	187.361	32859911
AllCCS	[M+Na-2H]-	187.306	32859911
AllCCS	[M+HCOO]-	187.392	32859911
DeepCCS	[M+H]+	191.57	30932474
DeepCCS	[M-H]-	189.149	30932474
DeepCCS	[M-2H]-	223.503	30932474
DeepCCS	[M+Na]+	198.731	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lasmiditan,1TMS,isomer #1	CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C)=N2)CC1	2680.2	Semi standard non polar	33892256
Lasmiditan,1TMS,isomer #1	CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C)=N2)CC1	2484.2	Standard non polar	33892256
Lasmiditan,1TMS,isomer #1	CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C)=N2)CC1	3365.0	Standard polar	33892256
Lasmiditan,1TBDMS,isomer #1	CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C(C)(C)C)=N2)CC1	2856.9	Semi standard non polar	33892256
Lasmiditan,1TBDMS,isomer #1	CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C(C)(C)C)=N2)CC1	2655.3	Standard non polar	33892256
Lasmiditan,1TBDMS,isomer #1	CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C(C)(C)C)=N2)CC1	3446.7	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 - Lasmiditan 10V, Positive-QTOF	splash10-00or-0059000000-88c5ec0d387ba1eb830e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 20V, Positive-QTOF	splash10-016r-2494000000-0f00ac8cd176a7c2413d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 40V, Positive-QTOF	splash10-00di-9440000000-afbaaf68593400e86ec9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 10V, Negative-QTOF	splash10-004i-0119000000-87be55b7391de9586ef8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 20V, Negative-QTOF	splash10-004i-0439000000-77da1f02ae615bf6c072	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 40V, Negative-QTOF	splash10-001i-1900000000-4096b7a499b9d92306eb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 10V, Positive-QTOF	splash10-004i-0009000000-37ade22839a9692d0a6d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 20V, Positive-QTOF	splash10-01t9-0009000000-f766c1785bced962695a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 40V, Positive-QTOF	splash10-0avj-5429000000-c1b4790786ab0145ed26	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 10V, Negative-QTOF	splash10-004i-0129000000-442f9327014b6a5712ef	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 20V, Negative-QTOF	splash10-00vi-3569000000-6bdc257342d5fd362956	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lasmiditan 40V, Negative-QTOF	splash10-000x-8922000000-a7dd3af24d1d1a35d363	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

DB11732

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9785281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Lasmiditan (HMDB0304879)

MOL for HMDB0304879 (Lasmiditan)

3D MOL for HMDB0304879 (Lasmiditan)

3D SDF for HMDB0304879 (Lasmiditan)

3D-SDF for HMDB0304879 (Lasmiditan)

PDB for HMDB0304879 (Lasmiditan)

3D PDB for HMDB0304879 (Lasmiditan)

SMILES for HMDB0304879 (Lasmiditan)

INCHI for HMDB0304879 (Lasmiditan)

Structure for HMDB0304879 (Lasmiditan)

3D Structure for HMDB0304879 (Lasmiditan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra