General Information of the Compound
| Compound ID |
CP0952718
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| Compound Name |
(4-Methyl-piperazin-1-yl)-(4-{4-[4-((R)-pyrrolidin-3-ylamino)-thieno[3,2-d]pyrimidin-2-yl]-pyridin-2-ylamino}-phenyl)-methanone
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| Structure |
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| Formula |
C27H30N8OS
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| Molecular Weight |
514.659
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| Canonical SMILES |
CN1CCN(C(=O)c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)cc2)CC1
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| InChI |
InChI=1S/C27H30N8OS/c1-34-11-13-35(14-12-34)27(36)18-2-4-20(5-3-18)30-23-16-19(6-10-29-23)25-32-22-8-15-37-24(22)26(33-25)31-21-7-9-28-17-21/h2-6,8,10,15-16,21,28H,7,9,11-14,17H2,1H3,(H,29,30)(H,31,32,33)/t21-/m1/s1
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| InChIKey |
PTWVRMLTZHFAER-OAQYLSRUSA-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