General Information of the Compound
| Compound ID |
CP0531879
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| Compound Name |
3-[4-(3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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| Structure |
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| Formula |
C28H23F3N4O2
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| Molecular Weight |
504.512
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| Canonical SMILES |
OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C12CC1CNCC2
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| InChI |
InChI=1S/C28H23F3N4O2/c29-28(30,31)22-7-3-18(4-8-22)25-16-35(34-33-25)24-12-19(11-20(13-24)26(36)37)17-1-5-21(6-2-17)27-9-10-32-15-23(27)14-27/h1-8,11-13,16,23,32H,9-10,14-15H2,(H,36,37)
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| InChIKey |
DPNFGEIZRQGOMX-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