General Information of the Compound
| Compound ID |
CP0469426
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| Compound Name |
3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile
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| Structure |
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| Formula |
C27H33Cl2N7
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| Molecular Weight |
526.516
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| Canonical SMILES |
C[C@H](c1ccc(Cl)cc1Cl)n1nc(C)c2ncc(nc12)N1CC[C@@H]([C@H](C)C1)N1CCC[C@H]1CCC#N
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| InChI |
InChI=1S/C27H33Cl2N7/c1-17-16-34(13-10-24(17)35-12-5-7-21(35)6-4-11-30)25-15-31-26-18(2)33-36(27(26)32-25)19(3)22-9-8-20(28)14-23(22)29/h8-9,14-15,17,19,21,24H,4-7,10,12-13,16H2,1-3H3/t17-,19-,21-,24+/m1/s1
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| InChIKey |
NEQOXFTVROTPLS-ISYUWZRGSA-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