General Information of the Compound
| Compound ID |
CP0847727
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| Compound Name |
Carboxy-methanecarboxylate(2,2-diphenyl-[1,3]dioxolan-4-ylmethyl)-dimethyl-(2-phenoxy-ethyl)-ammonium
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| Structure |
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| Formula |
C28H31NO7
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| Molecular Weight |
493.556
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| Canonical SMILES |
C[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1.O=C([O-])C(=O)O
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| InChI |
InChI=1S/C26H30NO3.C2H2O4/c1-27(2,18-19-28-24-16-10-5-11-17-24)20-25-21-29-26(30-25,22-12-6-3-7-13-22)23-14-8-4-9-15-23;3-1(4)2(5)6/h3-17,25H,18-21H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1
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| InChIKey |
WCVUOUODFRTVDL-UHFFFAOYSA-M
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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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor