General Information of the Compound
| Compound ID |
CP0533001
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| Compound Name |
2-[2-(2-aminoethyldisulfanyl)ethoxy]-5-[2-[[(2S)-2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide
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| Structure |
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| Formula |
C27H34F3N5O5S2
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| Molecular Weight |
629.727
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| Canonical SMILES |
Cn1cc(nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(OCCSSCCN)c(c2)C(N)=O)cc1)C(F)(F)F
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| InChI |
InChI=1S/C27H34F3N5O5S2/c1-35-16-24(27(28,29)30)34-26(35)18-2-4-20(5-3-18)40-17-19(36)15-33-9-10-38-21-6-7-23(22(14-21)25(32)37)39-11-13-42-41-12-8-31/h2-7,14,16,19,33,36H,8-13,15,17,31H2,1H3,(H2,32,37)/t19-/m0/s1
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| InChIKey |
VFIGQPOLOHYAJG-IBGZPJMESA-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: PT06365, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor