General Information of the Compound
| Compound ID |
CP0951331
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| Compound Name |
(2-{2-[3-(4-Methyl-piperazin-1-yl)-phenylamino]-pyridin-4-yl}-thieno[3,2-d]pyrimidin-4-yl)-(R)-pyrrolidin-3-yl-amine
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| Structure |
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| Formula |
C26H30N8S
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| Molecular Weight |
486.649
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| Canonical SMILES |
CN1CCN(c2cccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)c2)CC1
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| InChI |
InChI=1S/C26H30N8S/c1-33-10-12-34(13-11-33)21-4-2-3-19(16-21)29-23-15-18(5-9-28-23)25-31-22-7-14-35-24(22)26(32-25)30-20-6-8-27-17-20/h2-5,7,9,14-16,20,27H,6,8,10-13,17H2,1H3,(H,28,29)(H,30,31,32)/t20-/m1/s1
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| InChIKey |
JIRKYKPKKMBVSQ-HXUWFJFHSA-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