General Information of the Compound
| Compound ID |
CP0460829
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| Compound Name |
(4-Methanesulfonyl-benzyl)-methyl-{1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylmethyl}-amine
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| Structure |
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| Formula |
C28H36N6O2S
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| Molecular Weight |
520.703
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| Canonical SMILES |
CN(CC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)Cc1ccc(cc1)S(C)(=O)=O
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| InChI |
InChI=1S/C28H36N6O2S/c1-32(18-22-5-8-26(9-6-22)37(2,35)36)19-23-11-14-33(15-12-23)13-3-4-24-17-29-28-10-7-25(16-27(24)28)34-20-30-31-21-34/h5-10,16-17,20-21,23,29H,3-4,11-15,18-19H2,1-2H3
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| InChIKey |
SRXFVJJCPAFDBE-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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D