General Information of the Compound
| Compound ID |
CP0498565
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| Compound Name |
3-(2,2-Difluoro-3-{4-[2-(3-fluoro-phenyl)-ethyl]-piperazin-1-yl}-propyl)-5-[1,2,4]triazol-4-yl-1H-indole
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| Structure |
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| Formula |
C25H27F3N6
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| Molecular Weight |
468.527
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| Canonical SMILES |
Fc1cccc(CCN2CCN(CC(F)(F)Cc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
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| InChI |
InChI=1S/C25H27F3N6/c26-21-3-1-2-19(12-21)6-7-32-8-10-33(11-9-32)16-25(27,28)14-20-15-29-24-5-4-22(13-23(20)24)34-17-30-31-18-34/h1-5,12-13,15,17-18,29H,6-11,14,16H2
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| InChIKey |
TUAYXHNSNXKMSA-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