General Information of the Compound
| Compound ID |
CP0254576
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| Compound Name |
8-((2S,3aS,12bS)-11-Bromo-2,3,3a,12b-tetrahydro-1,8-dioxa-dibenzo[e,h]azulen-2-ylmethyl)-3-morpholin-4-ylmethyl-7-oxa-8-aza-bicyclo[4.2.0]octa-1(6),2,4-triene
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| Structure |
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| Formula |
C28H27BrN2O4
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| Molecular Weight |
535.438
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| Canonical SMILES |
Brc1ccc2Oc3ccccc3[C@@H]3C[C@@H](Cn4oc5ccc(CN6CCOCC6)cc45)O[C@@H]3c2c1
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| InChI |
InChI=1S/C28H27BrN2O4/c29-19-6-8-26-23(14-19)28-22(21-3-1-2-4-25(21)34-26)15-20(33-28)17-31-24-13-18(5-7-27(24)35-31)16-30-9-11-32-12-10-30/h1-8,13-14,20,22,28H,9-12,15-17H2/t20-,22-,28-/m0/s1
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| InChIKey |
RSLIYCZOUUDQMA-AHPZTNMXSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C