Comment: ECE1 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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9
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Hydrogen bond donors
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5
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Rotatable bonds
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18
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Topological polar surface area
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167.63
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Molecular weight
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667.24
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XLogP
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5.07
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C(NC(P(=O)(CC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
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Isomeric SMILES
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O=C(N[C@H](P(=O)(CC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
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InChI
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InChI=1S/C37H38N3O7P/c41-35(39-33(36(42)43)22-29-23-38-32-19-11-10-18-31(29)32)30(20-26-12-4-1-5-13-26)25-48(45,46)34(21-27-14-6-2-7-15-27)40-37(44)47-24-28-16-8-3-9-17-28/h1-19,23,30,33-34,38H,20-22,24-25H2,(H,39,41)(H,40,44)(H,42,43)(H,45,46)/t30?,33-,34+/m0/s1
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InChI Key
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WWTBZEKOSBFBEM-SPWPXUSOSA-N
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