General Information of the Compound
| Compound ID |
CP0390886
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| Compound Name |
[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
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| Structure |
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| Formula |
C21H18F4N4O4S
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| Molecular Weight |
498.458
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| Canonical SMILES |
C[C@H](Oc1ccc(cc1C(=O)N1Cc2cn(nc2C1)-c1cncc(F)c1)S(C)(=O)=O)C(F)(F)F
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| InChI |
InChI=1S/C21H18F4N4O4S/c1-12(21(23,24)25)33-19-4-3-16(34(2,31)32)6-17(19)20(30)28-9-13-10-29(27-18(13)11-28)15-5-14(22)7-26-8-15/h3-8,10,12H,9,11H2,1-2H3/t12-/m0/s1
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| InChIKey |
AAMMWJACZPQZNL-LBPRGKRZSA-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: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT02185, Sodium- and chloride-dependent glycine transporter 1
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2