Details of the Drug

General Information of Drug (ID: DMA2K7C)

Drug Name
Donitriptan
Synonyms Donitriptan mesylate; F-11356; F-12640; Migraine therapy, Pierre Fabre; 5-HT1D agonist, Pierre Fabre
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 403.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H25N5O2
IUPAC Name
4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile
Canonical SMILES
C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN
InChI
InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2
InChIKey
SOHCKWZVTCTQBG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
197706
CAS Number
170912-52-4
TTD ID
D0G5ML
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1B receptor (HTR1B) TTK8CXU 5HT1B_HUMAN Modulator [2]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 39).
2 Donitriptan, but not sumatriptan, inhibits capsaicin-induced canine external carotid vasodilatation via 5-HT1B rather than 5-HT1D receptors.Br J Pharmacol.2006 Sep;149(1):82-91.