General Information of the Compound
| Compound ID |
CP0406094
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| Compound Name |
1-(3-chloro-5-oxospiro[benzo[b][1]benzoxepine-6,3'-cyclopentane]-1'-yl)piperidine-4-carboxylic acid
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| Structure |
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| Formula |
C24H24ClNO4
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| Molecular Weight |
425.912
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| Canonical SMILES |
OC(=O)C1CCN(CC1)C1CCC2(C1)c1ccccc1Oc1ccc(Cl)cc1C2=O
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| InChI |
InChI=1S/C24H24ClNO4/c25-16-5-6-20-18(13-16)22(27)24(19-3-1-2-4-21(19)30-20)10-7-17(14-24)26-11-8-15(9-12-26)23(28)29/h1-6,13,15,17H,7-12,14H2,(H,28,29)
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| InChIKey |
OSWDQWCAAIWPDM-UHFFFAOYSA-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: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT01206, Histamine H1 receptor