General Information of the Compound
| Compound ID |
CP0952607
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| Compound Name |
US9314468, Table 7, Compound 53
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| Structure |
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| Formula |
C28H34N6
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| Molecular Weight |
454.622
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| Canonical SMILES |
c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2c(cn1)[nH]c1ccccc12
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| InChI |
InChI=1S/C28H34N6/c1-2-9-25-23(8-1)24-18-22(31-19-26(24)32-25)20-34(15-5-14-33-16-12-29-13-17-33)27-10-3-6-21-7-4-11-30-28(21)27/h1-2,4,7-9,11,18-19,27,29,32H,3,5-6,10,12-17,20H2/t27-/m0/s1
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| InChIKey |
QMTFUVUSNZNLQR-MHZLTWQESA-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