General Information of the Compound
| Compound ID |
CP0450975
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| Compound Name |
3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
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| Structure |
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| Formula |
C28H30N6O3S
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| Molecular Weight |
530.654
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| Canonical SMILES |
Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)nc2cc[nH]c12)C#N
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| InChI |
InChI=1S/C28H30N6O3S/c1-18-14-21(16-29)15-19(2)26(18)37-27-25-24(8-11-30-25)32-28(33-27)31-22-9-12-34(13-10-22)17-20-4-6-23(7-5-20)38(3,35)36/h4-8,11,14-15,22,30H,9-10,12-13,17H2,1-3H3,(H,31,32,33)
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| InChIKey |
HHCHXGKUZNYZPD-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