General Information of the Compound
| Compound ID |
CP0454393
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| Compound Name |
2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
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| Structure |
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| Formula |
C30H38N8O2
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| Molecular Weight |
542.688
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(CC1)N1CCN(C)CC1
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| InChI |
InChI=1S/C30H38N8O2/c1-34-15-17-38(18-16-34)21-11-13-37(14-12-21)22-9-10-24(27(19-22)40-4)32-30-31-20-26-28(33-30)35(2)25-8-6-5-7-23(25)29(39)36(26)3/h5-10,19-21H,11-18H2,1-4H3,(H,31,32,33)
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| InChIKey |
VVPYTOVXFOGRIN-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