General Information of the Compound
| Compound ID |
CP0060453
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| Compound Name |
3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
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| Structure |
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| Formula |
C82H100N12O31S2
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| Molecular Weight |
1813.889
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| Canonical SMILES |
CCN1c2cc(ccc2\C(=C/C=C/C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C1(C)CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCCCCCCOc1nc2cc(ccc2c2cnccc12)C(O)=O)C(O)=O)S(O)(=O)=O
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| InChI |
InChI=1S/C28H39ClN4O4S/c1-3-32(4-2)16-17-33(25(35)12-19-37-18-11-21-6-5-7-23(29)20-21)15-14-30-13-10-22-8-9-24(34)26-27(22)38-28(36)31-26/h5-9,20,30,34H,3-4,10-19H2,1-2H3,(H,31,36)
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| InChIKey |
UKQMXAXNUVODBZ-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