General Information of the Compound
| Compound ID |
CP0267946
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| Compound Name |
7-[2-[2-[4-[[(3R)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
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| Structure |
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| Formula |
C28H30ClN3O3S
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| Molecular Weight |
524.086
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| Canonical SMILES |
Oc1ccc(CCNCCc2ccc(CN3CC[C@H](C3)Oc3ccc(Cl)cc3)cc2)c2sc(=O)[nH]c12
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| InChI |
InChI=1S/C28H30ClN3O3S/c29-22-6-8-23(9-7-22)35-24-13-16-32(18-24)17-20-3-1-19(2-4-20)11-14-30-15-12-21-5-10-25(33)26-27(21)36-28(34)31-26/h1-10,24,30,33H,11-18H2,(H,31,34)/t24-/m1/s1
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| InChIKey |
YGFPXLTUYOSIJW-XMMPIXPASA-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