Comment: ST-2560 is a NaV1.7 sodium channel 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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14
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Hydrogen bond donors
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8
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Rotatable bonds
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7
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Topological polar surface area
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199.41
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Molecular weight
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562.62
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XLogP
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2.66
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No. Lipinski's rules broken
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3
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC1=CC=C(C(=O)NC[C@H]2[C@H]3[C@]4([C@@H]([C@@H](CN4C(=N)N2)NC(=O)C5=CC=CC6=C5OCCC6(C)C)O)NC(=N)N3)N=N1
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Isomeric SMILES
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N=C1N[C@@H](CNC(C2=NN=C(C)C=C2)=O)[C@@H]3NC(=N)N[C@]34N1C[C@@H](NC(C5=C6OCCC(C)(C)C6=CC=C5)=O)[C@H]4O
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InChI
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InChI=1S/C27H34N10O4/c1-13-7-8-16(36-35-13)23(40)30-11-17-20-27(34-24(28)33-20)21(38)18(12-37(27)25(29)32-17)31-22(39)14-5-4-6-15-19(14)41-10-9-26(15,2)3/h4-8,17-18,20-21,38H,9-12H2,1-3H3,(H2,29,32)(H,30,40)(H,31,39)(H3,28,33,34)/t17-,18+,20-,21+,27-/m0/s1
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InChI Key
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JTMDERSCDUJXIR-HZGFKZENSA-N
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