donitriptan   

GtoPdb Ligand ID: 39

Synonyms: F 11356
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 98.38
Molecular weight 403.2
XLogP 2.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCc1c[nH]c2c1cc(OCC(=O)N1CCN(CC1)c1ccc(cc1)C#N)cc2
Isomeric SMILES NCCc1c[nH]c2c1cc(OCC(=O)N1CCN(CC1)c1ccc(cc1)C#N)cc2
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
InChI Key SOHCKWZVTCTQBG-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT1B receptor Rn Agonist Partial agonist 9.7 pKi - 1
pKi 9.7 [1]
5-HT1D receptor Rn Agonist Full agonist 9.6 pKi - 1
pKi 9.6 [1]
5-HT1B receptor Hs Agonist Full agonist 9.4 pKi - 1
pKi 9.4 [1]
5-HT1D receptor Hs Agonist Full agonist 9.3 pKi - 1
pKi 9.3 [1]
5-HT1A receptor Hs Agonist Full agonist 7.6 pKi - 1
pKi 7.6 [1]
5-HT2A receptor Hs Agonist Full agonist 6.7 pKi - 1
pKi 6.7 [1]
5-HT5A receptor Hs Agonist Full agonist 6.1 pKi - 1
pKi 6.1 [1]
5-ht1e receptor Hs Agonist Full agonist 5.9 pKi - 1
pKi 5.9 [1]
5-HT6 receptor Hs Agonist Partial agonist 5.6 pKi - 1
pKi 5.6 [1]
5-HT1F receptor Hs Agonist Full agonist 5.5 pKi - 1
pKi 5.5 [1]