General Information of the Compound
| Compound ID |
CP0967935
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| Compound Name |
3-(3-(4-(2-((1-Benzylpiperidin-4-yl)methyl)-1-oxo-2,3-dihydro-1H-inden-5-yl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C38H45N5O
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| Molecular Weight |
587.812
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| Canonical SMILES |
N#Cc1ccc2[nH]cc(CCCN3CCN(C4=CC5CC(CC6CCN(Cc7ccccc7)CC6)C(=O)C5C=C4)CC3)c2c1
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| InChI |
InChI=1S/C38H45N5O/c39-25-30-8-11-37-36(22-30)31(26-40-37)7-4-14-41-17-19-43(20-18-41)34-9-10-35-32(24-34)23-33(38(35)44)21-28-12-15-42(16-13-28)27-29-5-2-1-3-6-29/h1-3,5-6,8-11,22,24,26,28,32-33,35,40H,4,7,12-21,23,27H2
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| InChIKey |
VVTIKMWHTDZQOG-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