amelubant   

GtoPdb Ligand ID: 8463

Synonyms: BIIL 284 | BIIL-284
Compound class: Synthetic organic
Comment: Amebulant is a leukotriene B4 (BLT1) receptor antagonist prodrug [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 100.87
Molecular weight 538.25
XLogP 8.45
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)NC(=N)c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C
Isomeric SMILES CCOC(=O)NC(=N)c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C
InChI InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)
InChI Key SBVYURPQULDJTI-UHFFFAOYSA-N

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