General Information of the Compound
| Compound ID |
CP0571694
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| Compound Name |
2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-ethylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]ethylphosphonic acid
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| Structure |
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| Formula |
C31H56N11O4P
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| Molecular Weight |
677.836
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| Canonical SMILES |
CCc1cc(NC2CCN(CC2)C(=O)CCNCCP(O)(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
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| InChI |
InChI=1S/C31H56N11O4P/c1-2-25-22-29(36-27-11-19-41(20-12-27)30(43)10-16-33-17-21-47(44,45)46)38-31(37-25)35-23-28-24-42(40-39-28)18-7-14-32-13-6-15-34-26-8-4-3-5-9-26/h22,24,26-27,32-34H,2-21,23H2,1H3,(H2,44,45,46)(H2,35,36,37,38)
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| InChIKey |
CRIKDBDSYLETKK-UHFFFAOYSA-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