SB 218795   

GtoPdb Ligand ID: 5764

Synonyms: SB 218795 R | SB-218795
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 68.29
Molecular weight 396.15
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C(c1ccccc1)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
Isomeric SMILES COC(=O)[C@@H](c1ccccc1)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C25H20N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-16,23H,1H3,(H,27,28)/t23-/m1/s1
InChI Key IUMQXQJZIHWLIN-HSZRJFAPSA-N
References
1. Giardina GA, Sarau HM, Farina C, Medhurst AD, Grugni M, Foley JJ, Raveglia LF, Schmidt DB, Rigolio R, Vassallo M et al.. (1996)
2-Phenyl-4-quinolinecarboxamides: a novel class of potent and selective non-peptide competitive antagonists for the human neurokinin-3 receptor.
J. Med. Chem., 39 (12): 2281-4. [PMID:8691422]