SB 714786   

GtoPdb Ligand ID: 77

Synonyms: SB-714786 | SB714786
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 41.49
Molecular weight 412.23
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1ccc2c(n1)cccc2OCCN1CCN(CC1)Cc1cccc2c1nccc2
Isomeric SMILES Cc1ccc2c(n1)cccc2OCCN1CCN(CC1)Cc1cccc2c1nccc2
InChI InChI=1S/C26H28N4O/c1-20-10-11-23-24(28-20)8-3-9-25(23)31-18-17-29-13-15-30(16-14-29)19-22-6-2-5-21-7-4-12-27-26(21)22/h2-12H,13-19H2,1H3
InChI Key RMCSKUADBRROSI-UHFFFAOYSA-N
References
1. Ward SE, Harrington FP, Gordon LJ, Hopley SC, Scott CM, Watson JM. (2005)
Discovery of the first potent, selective 5-hydroxytryptamine1D receptor antagonist.
J. Med. Chem., 48 (10): 3478-80. [PMID:15887956]