General Information of the Compound
| Compound ID |
CP0093924
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| Compound Name |
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
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| Structure |
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| Formula |
C26H29N3O4S
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| Molecular Weight |
479.602
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| Canonical SMILES |
COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
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| InChI |
InChI=1S/C26H29N3O4S/c1-33-23-8-3-2-7-19(23)15-28-14-18-6-4-5-17(13-18)11-12-27-16-22(31)20-9-10-21(30)24-25(20)34-26(32)29-24/h2-10,13,22,27-28,30-31H,11-12,14-16H2,1H3,(H,29,32)/t22-/m0/s1
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| InChIKey |
VKCKAMBPNXKGHL-QFIPXVFZSA-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
Protein ID: PT01004, Alpha-1D adrenergic receptor
Protein ID: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01005, D(2) dopamine receptor