General Information of the Compound
| Compound ID |
CP0562856
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| Compound Name |
US9266876, Reference Example 114
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| Structure |
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| Formula |
C22H20N8OS
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| Molecular Weight |
444.524
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| Canonical SMILES |
O=C(Cn1cnc2cccnc12)N1CCN(CC1)c1ncsc1-c1nc2ccccc2[nH]1
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| InChI |
InChI=1S/C22H20N8OS/c31-18(12-30-13-24-17-6-3-7-23-21(17)30)28-8-10-29(11-9-28)22-19(32-14-25-22)20-26-15-4-1-2-5-16(15)27-20/h1-7,13-14H,8-12H2,(H,26,27)
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| InChIKey |
UAHJMMJVSLOVSN-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