General Information of the Compound
| Compound ID |
CP0106238
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| Compound Name |
7-[(1R)-2-[3-[3-[[2-(2,6-dichlorophenyl)ethylamino]methyl]phenyl]propylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
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| Structure |
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| Formula |
C27H29Cl2N3O3S
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| Molecular Weight |
546.52
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| Canonical SMILES |
O[C@@H](CNCCCc1cccc(CNCCc2c(Cl)cccc2Cl)c1)c1ccc(O)c2[nH]c(=O)sc12
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| InChI |
InChI=1S/C27H29Cl2N3O3S/c28-21-7-2-8-22(29)19(21)11-13-31-15-18-5-1-4-17(14-18)6-3-12-30-16-24(34)20-9-10-23(33)25-26(20)36-27(35)32-25/h1-2,4-5,7-10,14,24,30-31,33-34H,3,6,11-13,15-16H2,(H,32,35)/t24-/m0/s1
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| InChIKey |
ZKYKDCNIQRGNPZ-DEOSSOPVSA-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