General Information of the Compound
| Compound ID |
CP0194959
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| Compound Name |
3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
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| Structure |
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| Formula |
C36H46N10O2
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| Molecular Weight |
650.832
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| Canonical SMILES |
CC(C)c1ccc(NC(=O)c2cccc(c2)-c2nn([C@@H]3CCCN(C3)C(=O)\C=C\CN3CCN(CCN)CC3)c3ncnc(N)c23)cc1
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| InChI |
InChI=1S/C36H46N10O2/c1-25(2)26-10-12-29(13-11-26)41-36(48)28-7-3-6-27(22-28)33-32-34(38)39-24-40-35(32)46(42-33)30-8-4-16-45(23-30)31(47)9-5-15-43-18-20-44(17-14-37)21-19-43/h3,5-7,9-13,22,24-25,30H,4,8,14-21,23,37H2,1-2H3,(H,41,48)(H2,38,39,40)/b9-5+/t30-/m1/s1
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| InChIKey |
KFLRDJSBPGBGOL-JLRXKOEZSA-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