5-BODMT   Click here for help

GtoPdb Ligand ID: 8422

Synonyms: 5-N-butyryloxy-N,N-dimethyltryptamine | compound 10 [PMID 21422162]
Compound class: Synthetic organic
Comment: 5-BODMT is a novel compound with >60-fold selectivity for the 5-HT1F receptor compared to the 5-HT1E receptor [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 36.1
Molecular weight 272.19
XLogP 2.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCC(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2
Isomeric SMILES CCCC(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2
InChI InChI=1S/C17H24N2O/c1-4-5-15(20)10-13-6-7-17-16(11-13)14(12-18-17)8-9-19(2)3/h6-7,11-12,18H,4-5,8-10H2,1-3H3
InChI Key OQDBJMBOPCUBGS-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-HT1F receptor Primary target of this compound Hs Agonist Agonist 8.4 pKi - 1
pKi 8.4 (Ki 3.6x10-9 M) [1]
5-ht1e receptor Hs Agonist Agonist 6.6 pKi - 1
pKi 6.6 (Ki 2.4x10-7 M) [1]