General Information of the Compound
| Compound ID |
CP0273098
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| Compound Name |
(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-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 |
C25H26BrN9OS
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| Molecular Weight |
580.516
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| Canonical SMILES |
CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(CCC#N)c3)c2n1
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| InChI |
InChI=1S/C25H26BrN9OS/c1-14-32-33-22(37-14)18-7-6-17(11-15(18)5-4-10-27)35-21-19(20(26)34-35)13-29-24(31-21)30-16-8-9-25(2,12-16)23(36)28-3/h6-7,11,13,16H,4-5,8-9,12H2,1-3H3,(H,28,36)(H,29,30,31)/t16-,25-/m1/s1
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| InChIKey |
ZUQHBSOKKLDILZ-PUAOIOHZSA-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