LY301875   Click here for help

GtoPdb Ligand ID: 6909

Synonyms: LY 301875 | LY-301875
Compound class: Synthetic organic
Comment: The structure of LY301875 shown here is the same as that in the reference listed [1]. Please note that the stereochemistry of the ChEMBL entry linked to above varies slightly from our structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 16
Topological polar surface area 213.81
Molecular weight 642.2
XLogP 3.8
No. Lipinski's rules broken 2
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Canonical SMILES CCCCCCC(C(=O)N1CC(CC1C(=O)O)Oc1ccc(cc1)C(=O)O)n1cnc(c1)NC(=O)c1ccccc1S(=O)(=O)O
Isomeric SMILES CCCCCC[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(=O)O)n1cnc(c1)NC(=O)c1ccccc1S(=O)(=O)O
InChI InChI=1S/C30H34N4O10S/c1-2-3-4-5-9-23(33-17-26(31-18-33)32-27(35)22-8-6-7-10-25(22)45(41,42)43)28(36)34-16-21(15-24(34)30(39)40)44-20-13-11-19(12-14-20)29(37)38/h6-8,10-14,17-18,21,23-24H,2-5,9,15-16H2,1H3,(H,32,35)(H,37,38)(H,39,40)(H,41,42,43)/t21-,23-,24-/m0/s1
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Molecular structure representations generated using Open Babel