ICI 204448   

GtoPdb Ligand ID: 1650

Synonyms: ICI-204,448 | ICI-204448
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 70.08
Molecular weight 464.13
XLogP 4.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)COc1cccc(c1)C(N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
Isomeric SMILES OC(=O)COc1cccc(c1)C(N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
InChI InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
InChI Key JKYJSFISYHSNOE-UHFFFAOYSA-N
References
1. Chen Y, Mestek A, Liu J, Yu L. (1993)
Molecular cloning of a rat kappa opioid receptor reveals sequence similarities to the mu and delta opioid receptors.
Biochem. J., 295 ( Pt 3): 625-8. [PMID:8240267]
2. Yasuda K, Raynor K, Kong H, Breder CD, Takeda J, Reisine T, Bell GI. (1993)
Cloning and functional comparison of kappa and delta opioid receptors from mouse brain.
Proc. Natl. Acad. Sci. U.S.A., 90 (14): 6736-40. [PMID:8393575]