General Information of the Compound
| Compound ID |
CP0471438
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| Compound Name |
1-(2-cyano-4-methylphenyl)-N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpteridin-6-yl]phenyl]methanesulfonamide
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| Structure |
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| Formula |
C29H30F2N8O3S
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| Molecular Weight |
608.675
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| Canonical SMILES |
CC(C)n1c2nc(N[C@@H]3CNC[C@@H](F)C3)ncc2nc(-c2ccc(NS(=O)(=O)Cc3ccc(C)cc3C#N)c(F)c2)c1=O
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| InChI |
InChI=1S/C29H30F2N8O3S/c1-16(2)39-27-25(14-34-29(37-27)35-22-10-21(30)12-33-13-22)36-26(28(39)40)18-6-7-24(23(31)9-18)38-43(41,42)15-19-5-4-17(3)8-20(19)11-32/h4-9,14,16,21-22,33,38H,10,12-13,15H2,1-3H3,(H,34,35,37)/t21-,22-/m0/s1
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| InChIKey |
HLGIVTZHPZFGOM-VXKWHMMOSA-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