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

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.