General Information of the Compound
| Compound ID |
CP0095308
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| Compound Name |
5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-1-(3-(pyrrolidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
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| Structure |
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| Formula |
C28H40F3N5O2S2
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| Molecular Weight |
599.789
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| Canonical SMILES |
CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
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| InChI |
InChI=1S/C28H40F3N5O2S2/c1-40(37,38)35-17-10-25-23(21-35)27(32-36(25)16-7-15-33-13-5-6-14-33)22-8-9-24(28(29,30)31)26(20-22)39-19-18-34-11-3-2-4-12-34/h8-9,20H,2-7,10-19,21H2,1H3
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| InChIKey |
RAFFGDHKYQUVSW-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