General Information of the Compound
| Compound ID |
CP0529252
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| Compound Name |
US9314468, Table 7, Compound 135
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| Structure |
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| Formula |
C31H39N7O
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| Molecular Weight |
525.701
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| Canonical SMILES |
NCCCn1c2ccccc2c2ccnc(CN(CCCN3CCNC(=O)C3)[C@H]3CCCc4cccnc34)c12
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| InChI |
InChI=1S/C31H39N7O/c32-13-5-19-38-27-10-2-1-9-24(27)25-12-15-33-26(31(25)38)21-37(18-6-17-36-20-16-34-29(39)22-36)28-11-3-7-23-8-4-14-35-30(23)28/h1-2,4,8-10,12,14-15,28H,3,5-7,11,13,16-22,32H2,(H,34,39)/t28-/m0/s1
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| InChIKey |
MBBNVMFTQPOESS-NDEPHWFRSA-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