General Information of the Compound
| Compound ID |
CP0567001
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| Compound Name |
US9862730, Example 334
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| Structure |
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| Formula |
C30H32N6O5S2
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| Molecular Weight |
620.757
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| Canonical SMILES |
CSc1nn2cc(nc2s1)-c1nc2c(OC[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cccc2o1
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| InChI |
InChI=1S/C30H32N6O5S2/c1-30(2,3)41-28(38)33-23(18-10-6-5-7-11-18)26(37)35-15-9-12-19(35)17-39-21-13-8-14-22-24(21)32-25(40-22)20-16-36-27(31-20)43-29(34-36)42-4/h5-8,10-11,13-14,16,19,23H,9,12,15,17H2,1-4H3,(H,33,38)/t19-,23+/m0/s1
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| InChIKey |
DBBUDAVZQJQSFL-WMZHIEFXSA-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