General Information of the Compound
| Compound ID |
CP0906087
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| Compound Name |
US9314468, Table 7, Compound 34
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| Structure |
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| Formula |
C29H35N5
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| Molecular Weight |
453.634
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| Canonical SMILES |
c1cnc2c(c1)CCC[C@@H]2N(CCCCNCC1CC1)Cc1nccc2c1[nH]c1ccccc12
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| InChI |
InChI=1S/C29H35N5/c1-2-10-25-23(9-1)24-14-17-31-26(29(24)33-25)20-34(18-4-3-15-30-19-21-12-13-21)27-11-5-7-22-8-6-16-32-28(22)27/h1-2,6,8-10,14,16-17,21,27,30,33H,3-5,7,11-13,15,18-20H2/t27-/m0/s1
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| InChIKey |
RJTQELXGDHAMLN-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