General Information of the Compound
| Compound ID |
CP0453599
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| Compound Name |
2-(2,6-dimethoxyphenoxy)-N-[[(3R)-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-3-yl]methyl]ethanamine;hydrochloride
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| Structure |
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| Formula |
C23H29NO5
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| Molecular Weight |
399.487
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| Canonical SMILES |
COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3CCCCc3cc2O1
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| InChI |
InChI=1S/C23H29NO5.ClH/c1-25-19-8-5-9-20(26-2)23(19)27-11-10-24-14-18-15-28-21-12-16-6-3-4-7-17(16)13-22(21)29-18;/h5,8-9,12-13,18,24H,3-4,6-7,10-11,14-15H2,1-2H3;1H/t18-;/m1./s1
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| InChIKey |
KHWJVDNWRQSROE-GMUIIQOCSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor