General Information of the Compound
| Compound ID |
CP0237838
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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-carbonitrile
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| Structure |
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| Formula |
C24H17BrN2O3
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| Molecular Weight |
461.315
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| Canonical SMILES |
Brc1ccc2Oc3ccccc3[C@@H]3C[C@@H](Cn4oc5ccc(cc45)C#N)O[C@@H]3c2c1
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| InChI |
InChI=1S/C24H17BrN2O3/c25-15-6-8-22-19(10-15)24-18(17-3-1-2-4-21(17)29-22)11-16(28-24)13-27-20-9-14(12-26)5-7-23(20)30-27/h1-10,16,18,24H,11,13H2/t16-,18-,24-/m0/s1
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| InChIKey |
MHJXLVTYMLXXNI-KEWLPNKHSA-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