General Information of the Compound
| Compound ID |
CP0495023
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| Compound Name |
(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
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| Structure |
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| Formula |
C22H22BrFN8OS
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| Molecular Weight |
545.442
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| Canonical SMILES |
CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(F)c3)c2n1
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| InChI |
InChI=1S/C22H22BrFN8OS/c1-11-29-30-19(34-11)14-5-4-13(8-16(14)24)32-18-15(17(23)31-32)10-26-21(28-18)27-12-6-7-22(2,9-12)20(33)25-3/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/t12-,22-/m1/s1
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| InChIKey |
FEEPTSMFTAGCEQ-VERVWZFWSA-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