General Information of the Compound
| Compound ID |
CP0248376
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| Compound Name |
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[4-[2-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
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| Structure |
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| Formula |
C32H33N3O3S
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| Molecular Weight |
539.701
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| Canonical SMILES |
C[C@@H](NCc1ccccc1-c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
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| InChI |
InChI=1S/C32H33N3O3S/c1-21(23-7-3-2-4-8-23)34-19-25-9-5-6-10-26(25)24-13-11-22(12-14-24)17-18-33-20-29(37)27-15-16-28(36)30-31(27)39-32(38)35-30/h2-16,21,29,33-34,36-37H,17-20H2,1H3,(H,35,38)/t21-,29+/m1/s1
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| InChIKey |
XNZJTBRCBWPOTP-PBBNMVCDSA-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