General Information of the Compound
| Compound ID |
CP0548161
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| Compound Name |
2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
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| Structure |
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| Formula |
C31H53N11O3
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| Molecular Weight |
627.839
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| Canonical SMILES |
CN(C1CCN(CC1)C(=O)CCNCC(O)=O)c1cc(C)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
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| InChI |
InChI=1S/C31H53N11O3/c1-24-20-28(40(2)27-11-18-41(19-12-27)29(43)10-16-33-22-30(44)45)37-31(36-24)35-21-26-23-42(39-38-26)17-7-14-32-13-6-15-34-25-8-4-3-5-9-25/h20,23,25,27,32-34H,3-19,21-22H2,1-2H3,(H,44,45)(H,35,36,37)
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| InChIKey |
XXEHPLDPTJSSFU-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