General Information of the Compound
| Compound ID |
CP0426096
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| Compound Name |
US10308660, Example 32
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| Structure |
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| Formula |
C22H29ClN6O2S
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| Molecular Weight |
477.034
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| Canonical SMILES |
C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N
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| InChI |
InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1
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| InChIKey |
GWQMHMZBTPKAJX-KPZWWZAWSA-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