General Information of the Compound
| Compound ID |
CP0505545
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| Compound Name |
(3R)-1-spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-ylpiperidine-3-carboxylic acid
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| Structure |
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| Formula |
C24H27NO3
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| Molecular Weight |
377.484
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| Canonical SMILES |
OC(=O)[C@@H]1CCCN(C1)C1CCC2(C1)Cc1ccccc1Oc1ccccc21
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| InChI |
InChI=1S/C24H27NO3/c26-23(27)18-7-5-13-25(16-18)19-11-12-24(15-19)14-17-6-1-3-9-21(17)28-22-10-4-2-8-20(22)24/h1-4,6,8-10,18-19H,5,7,11-16H2,(H,26,27)/t18-,19?,24?/m1/s1
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| InChIKey |
IQNSUCJNGFOYPQ-JNDNBTNTSA-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