Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 20:40:29 UTC
Update Date2021-09-24 20:40:29 UTC
HMDB IDHMDB0304879
Secondary Accession NumbersNone
Metabolite Identification
Common NameLasmiditan
DescriptionLasmiditan 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
Thumb
Synonyms
ValueSource
COL-144lasmiditanChEMBL
LY573144ChEMBL
2,4,6-trifluoro-N-(6-((1-Methylpiperidin-4-yl)carbonyl)pyridin-2yl)benzamideMeSH
Lasmiditan hydrochlorideMeSH
COL-144MeSH
Chemical FormulaC19H18F3N3O2
Average Molecular Weight377.367
Monoisotopic Molecular Weight377.135111321
IUPAC Name2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide
Traditional Namelasmiditan
CAS Registry NumberNot 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 KeyXEDHVZKDSYZQBF-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parent4-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.76ALOGPS
logP3.1ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.35ChemAxon
pKa (Strongest Basic)7.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area62.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.15 m³·mol⁻¹ChemAxon
Polarizability35.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+187.31232859911
AllCCS[M+H-H2O]+184.40432859911
AllCCS[M+Na]+190.76632859911
AllCCS[M+NH4]+189.99732859911
AllCCS[M-H]-187.36132859911
AllCCS[M+Na-2H]-187.30632859911
AllCCS[M+HCOO]-187.39232859911
DeepCCS[M+H]+191.5730932474
DeepCCS[M-H]-189.14930932474
DeepCCS[M-2H]-223.50330932474
DeepCCS[M+Na]+198.73130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lasmiditan,1TMS,isomer #1CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C)=N2)CC12680.2Semi standard non polar33892256
Lasmiditan,1TMS,isomer #1CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C)=N2)CC12484.2Standard non polar33892256
Lasmiditan,1TMS,isomer #1CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C)=N2)CC13365.0Standard polar33892256
Lasmiditan,1TBDMS,isomer #1CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C(C)(C)C)=N2)CC12856.9Semi standard non polar33892256
Lasmiditan,1TBDMS,isomer #1CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C(C)(C)C)=N2)CC12655.3Standard non polar33892256
Lasmiditan,1TBDMS,isomer #1CN1CCC(C(=O)C2=CC=CC(N(C(=O)C3=C(F)C=C(F)C=C3F)[Si](C)(C)C(C)(C)C)=N2)CC13446.7Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 10V, Positive-QTOFsplash10-00or-0059000000-88c5ec0d387ba1eb830e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 20V, Positive-QTOFsplash10-016r-2494000000-0f00ac8cd176a7c2413d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 40V, Positive-QTOFsplash10-00di-9440000000-afbaaf68593400e86ec92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 10V, Negative-QTOFsplash10-004i-0119000000-87be55b7391de9586ef82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 20V, Negative-QTOFsplash10-004i-0439000000-77da1f02ae615bf6c0722017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 40V, Negative-QTOFsplash10-001i-1900000000-4096b7a499b9d92306eb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 10V, Positive-QTOFsplash10-004i-0009000000-37ade22839a9692d0a6d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 20V, Positive-QTOFsplash10-01t9-0009000000-f766c1785bced962695a2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 40V, Positive-QTOFsplash10-0avj-5429000000-c1b4790786ab0145ed262021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 10V, Negative-QTOFsplash10-004i-0129000000-442f9327014b6a5712ef2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 20V, Negative-QTOFsplash10-00vi-3569000000-6bdc257342d5fd3629562021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lasmiditan 40V, Negative-QTOFsplash10-000x-8922000000-a7dd3af24d1d1a35d3632021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11732
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9785281
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available