General Information of the Compound
| Compound ID |
CP0865428
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| Compound Name |
2-(benzo[d]thiazol-6-ylmethylamino)-N-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-5-(1-propyl-1H-pyrazol-4-yl)nicotinamide
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| Structure |
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| Formula |
C29H28N6O3S
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| Molecular Weight |
540.649
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| Canonical SMILES |
CCCn1cc(-c2cnc(NCc3ccc4ncsc4c3)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
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| InChI |
InChI=1S/C29H28N6O3S/c1-2-9-35-16-21(14-34-35)20-11-23(29(36)32-15-22-17-37-25-5-3-4-6-26(25)38-22)28(31-13-20)30-12-19-7-8-24-27(10-19)39-18-33-24/h3-8,10-11,13-14,16,18,22H,2,9,12,15,17H2,1H3,(H,30,31)(H,32,36)
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| InChIKey |
LAQZTWTXQQXCRH-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound