General Information of the Compound
| Compound ID |
CP0533517
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| Compound Name |
2-[3-(2-aminoethyldisulfanyl)propoxy]-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 |
C28H36F3N5O5S2
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| Molecular Weight |
643.754
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| Canonical SMILES |
Cn1cc(nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(OCCCSSCCN)c(c2)C(N)=O)cc1)C(F)(F)F
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| InChI |
InChI=1S/C28H36F3N5O5S2/c1-36-17-25(28(29,30)31)35-27(36)19-3-5-21(6-4-19)41-18-20(37)16-34-10-12-39-22-7-8-24(23(15-22)26(33)38)40-11-2-13-42-43-14-9-32/h3-8,15,17,20,34,37H,2,9-14,16,18,32H2,1H3,(H2,33,38)/t20-/m0/s1
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| InChIKey |
GMJGXEAJZMTGIE-FQEVSTJZSA-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