General Information of the Compound
| Compound ID |
CP0077886
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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)-7-oxa-8-aza-bicyclo[4.2.0]octa-1(6),2,4-triene-3-carboxylic acid ethyl ester
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| Structure |
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| Formula |
C26H22BrNO5
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| Molecular Weight |
508.368
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| Canonical SMILES |
CCOC(=O)c1ccc2on(C[C@@H]3C[C@@H]4[C@H](O3)c3cc(Br)ccc3Oc3ccccc43)c2c1
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| InChI |
InChI=1S/C26H22BrNO5/c1-2-30-26(29)15-7-9-24-21(11-15)28(33-24)14-17-13-19-18-5-3-4-6-22(18)32-23-10-8-16(27)12-20(23)25(19)31-17/h3-12,17,19,25H,2,13-14H2,1H3/t17-,19-,25-/m0/s1
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| InChIKey |
JMQMMIFWZQJNDI-KMEZTADASA-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