NNC052090   Click here for help

GtoPdb Ligand ID: 4610

Synonyms: NNC 05-2090
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 6
Topological polar surface area 37.63
Molecular weight 414.23
XLogP 5.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccccc1C1(O)CCN(CC1)CCCn1c2ccccc2c2c1cccc2
Isomeric SMILES COc1ccccc1C1(O)CCN(CC1)CCCn1c2ccccc2c2c1cccc2
InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
InChI Key XZZYCJOGZYEPPW-UHFFFAOYSA-N
References
1. Thomsen C, Sørensen PO, Egebjerg J. (1997)
1-(3-(9H-carbazol-9-yl)-1-propyl)-4-(2-methoxyphenyl)-4-piperidinol, a novel subtype selective inhibitor of the mouse type II GABA-transporter.
Br. J. Pharmacol., 120 (6): 983-5. [PMID:9134205]