General Information of the Compound
| Compound ID |
CP0468023
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| Compound Name |
(3R,4S)-3-fluoro-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
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| Structure |
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| Formula |
C26H28F4N6
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| Molecular Weight |
500.544
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| Canonical SMILES |
F[C@@H]1CN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC[C@@H]1NCc1ccccc1C(F)(F)F
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| InChI |
InChI=1S/C26H28F4N6/c27-23-15-35(11-9-25(23)32-14-19-4-1-2-6-22(19)26(28,29)30)10-3-5-18-13-31-24-8-7-20(12-21(18)24)36-16-33-34-17-36/h1-2,4,6-8,12-13,16-17,23,25,31-32H,3,5,9-11,14-15H2/t23-,25+/m1/s1
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| InChIKey |
XMNHYMRSXOCEGF-NOZRDPDXSA-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