LY2456302   

GtoPdb Ligand ID: 9194

Synonyms: CERC-501 | CERC501 | JNJ-67953964 | JNJ67953964 | LY-2456302
Compound class: Synthetic organic
Comment: LY2456302 is a potent small molecule, centrally-penetrant, selective antagonist of the κ opioid receptor, with potential antidepressant-like effects [2]. It is claimed in patent WO2009094260 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 55.56
Molecular weight 418.21
XLogP 5.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(cc1)Oc1ccc(cc1F)C(=O)N
Isomeric SMILES Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(cc1)Oc1ccc(cc1F)C(=O)N
InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
InChI Key ZHPMYDSXGRRERG-DEOSSOPVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide
Synonyms
CERC-501 | CERC501 | JNJ-67953964 | JNJ67953964 | LY-2456302
Database Links
BindingDB Ligand 50358171
CAS Registry No. 1174130-61-0 (source: PubChem)
ChEMBL Ligand CHEMBL1921847
GtoPdb PubChem SID 315661273
PubChem CID 44129648
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