General Information of the Compound
| Compound ID |
CP0502414
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| Compound Name |
4-Amino-5-chloro-2-methoxy-benzoic acid 2-{4-[4-(6-dimethylamino-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-butyl]-piperidin-1-yl}-ethyl ester
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| Structure |
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| Formula |
C33H39ClN4O5
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| Molecular Weight |
607.151
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| Canonical SMILES |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCCCN2C(=O)c3cccc4c(ccc(C2=O)c34)N(C)C)CC1
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| InChI |
InChI=1S/C33H39ClN4O5/c1-36(2)28-11-10-24-30-22(28)8-6-9-23(30)31(39)38(32(24)40)14-5-4-7-21-12-15-37(16-13-21)17-18-43-33(41)25-19-26(34)27(35)20-29(25)42-3/h6,8-11,19-21H,4-5,7,12-18,35H2,1-3H3
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| InChIKey |
QTLDMCSKGVVWBL-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