General Information of the Compound
| Compound ID |
CP0542636
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| Compound Name |
methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate
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| Structure |
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| Formula |
C39H48N4O3
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| Molecular Weight |
620.838
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| Canonical SMILES |
COC(=O)c1ccc2[nH]cc(CCCCN3CCN(CC3)c3ccc(cc3)C(=O)CCC3CCN(Cc4ccccc4)CC3)c2c1
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| InChI |
InChI=1S/C39H48N4O3/c1-46-39(45)33-13-16-37-36(27-33)34(28-40-37)9-5-6-20-41-23-25-43(26-24-41)35-14-11-32(12-15-35)38(44)17-10-30-18-21-42(22-19-30)29-31-7-3-2-4-8-31/h2-4,7-8,11-16,27-28,30,40H,5-6,9-10,17-26,29H2,1H3
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| InChIKey |
FMNUYVYYTCAHCP-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00871, Sodium-dependent serotonin transporter