General Information of the Compound
| Compound ID |
CP0248375
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| Compound Name |
7-[(1R)-2-[2-[4-[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
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| Structure |
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| Formula |
C32H31N3O3S
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| Molecular Weight |
537.685
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| Canonical SMILES |
O[C@@H](CNCCc1ccc(cc1)-c1cccc(CN2Cc3ccccc3C2)c1)c1ccc(O)c2[nH]c(=O)sc12
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| InChI |
InChI=1S/C32H31N3O3S/c36-28-13-12-27(31-30(28)34-32(38)39-31)29(37)17-33-15-14-21-8-10-23(11-9-21)24-7-3-4-22(16-24)18-35-19-25-5-1-2-6-26(25)20-35/h1-13,16,29,33,36-37H,14-15,17-20H2,(H,34,38)/t29-/m0/s1
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| InChIKey |
XYMOHROKZRXUHD-LJAQVGFWSA-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