General Information of the Compound
| Compound ID |
CP0449615
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| Compound Name |
(S)-1-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
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| Structure |
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| Formula |
C23H29N3O3
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| Molecular Weight |
395.503
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| Canonical SMILES |
COc1ccc(cc1)N1CCN(CC[C@@H]2OCCc3cc(ccc23)C(N)=O)CC1
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| InChI |
InChI=1S/C23H29N3O3/c1-28-20-5-3-19(4-6-20)26-13-11-25(12-14-26)10-8-22-21-7-2-18(23(24)27)16-17(21)9-15-29-22/h2-7,16,22H,8-15H2,1H3,(H2,24,27)/t22-/m0/s1
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| InChIKey |
OCFFXDBBLHVFSW-QFIPXVFZSA-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: PT06668, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D