G15   Click here for help

GtoPdb Ligand ID: 3320

Synonyms: G-15
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 1
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 30.49
Molecular weight 369.04
XLogP 4.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Brc1cc2OCOc2cc1C1Nc2ccccc2C2C1CC=C2
Isomeric SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CC=C2
InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
InChI Key YOLTZIVRJAPVPH-MJLGCCKJSA-N
References
1. Dennis MK, Burai R, Ramesh C, Petrie WK, Alcon SN, Nayak TK, Bologa CG, Leitao A, Brailoiu E, Deliu E et al.. (2009)
In vivo effects of a GPR30 antagonist.
Nat. Chem. Biol., 5 (6): 421-7. [PMID:19430488]