lergotrile   Click here for help

GtoPdb Ligand ID: 270

Synonyms: LY 79907
Compound class: Synthetic organic
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 1
Topological polar surface area 42.82
Molecular weight 299.12
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#CCC1CN(C)C2C(C1)c1cccc3c1c(C2)c([nH]3)Cl
Isomeric SMILES N#CC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c([nH]3)Cl
InChI InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1
InChI Key JKAHWGPTNVUTNB-IXPVHAAZSA-N
References
1. Monsma Jr FJ, Shen Y, Ward RP, Hamblin MW, Sibley DR. (1993)
Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs.
Mol Pharmacol, 43 (3): 320-7. [PMID:7680751]