General Information of the Compound
| Compound ID |
CP0438782
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| Compound Name |
4-Phenyl-1-[(3aR,12bS)-1-(2,3,3a,12b-tetrahydro-1-oxa-8-thia-dibenzo[e,h]azulen-2-yl)methyl]-piperidine
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| Structure |
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| Formula |
C28H29NOS
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| Molecular Weight |
427.613
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| Canonical SMILES |
C(C1C[C@H]2[C@H](O1)c1ccccc1Sc1ccccc21)N1CCC(CC1)c1ccccc1
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| InChI |
InChI=1S/C28H29NOS/c1-2-8-20(9-3-1)21-14-16-29(17-15-21)19-22-18-25-23-10-4-6-12-26(23)31-27-13-7-5-11-24(27)28(25)30-22/h1-13,21-22,25,28H,14-19H2/t22?,25-,28-/m1/s1
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| InChIKey |
ODJIGTDOQQQJKM-JKRBJUMTSA-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
Protein ID: PT01206, Histamine H1 receptor