General Information of the Compound
| Compound ID |
CP0465860
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| Compound Name |
US9464076, 42
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| Structure |
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| Formula |
C29H31N3O4S
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| Molecular Weight |
517.651
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| Canonical SMILES |
CCc1c(sc2c(ccc(COC)c12)C(C)=O)C(=O)Nc1cc(CN2CC[C@@H](O)C2)c2ccccc2n1
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| InChI |
InChI=1S/C29H31N3O4S/c1-4-21-26-18(16-36-3)9-10-22(17(2)33)27(26)37-28(21)29(35)31-25-13-19(14-32-12-11-20(34)15-32)23-7-5-6-8-24(23)30-25/h5-10,13,20,34H,4,11-12,14-16H2,1-3H3,(H,30,31,35)/t20-/m1/s1
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| InChIKey |
YBCYBVXLTCDWIP-HXUWFJFHSA-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