General Information of the Compound
| Compound ID |
CP0435095
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| Compound Name |
ML10302 scaffold, 9{b;w}
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| Structure |
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| Formula |
C27H37ClN4O6S
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| Molecular Weight |
581.135
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| Canonical SMILES |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1
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| InChI |
InChI=1S/C27H37ClN4O6S/c1-19-5-7-21(8-6-19)39(35,36)31-11-3-4-26(33)30-18-20-9-12-32(13-10-20)14-15-38-27(34)22-16-23(28)24(29)17-25(22)37-2/h5-8,16-17,20,31H,3-4,9-15,18,29H2,1-2H3,(H,30,33)
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| InChIKey |
KBSJXJIYSRYJSD-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