General Information of the Compound
| Compound ID |
CP0133862
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| Compound Name |
3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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| Structure |
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| Formula |
C29H25F3N4O2
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| Molecular Weight |
518.539
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| Canonical SMILES |
OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C12CCN(CC1)CC2
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| InChI |
InChI=1S/C29H25F3N4O2/c30-29(31,32)24-7-3-20(4-8-24)26-18-36(34-33-26)25-16-21(15-22(17-25)27(37)38)19-1-5-23(6-2-19)28-9-12-35(13-10-28)14-11-28/h1-8,15-18H,9-14H2,(H,37,38)
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| InChIKey |
KWMPBNRKPTVPTE-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: PT05434, P2Y purinoceptor 14
Protein ID: PT05244, P2Y purinoceptor 14