General Information of the Compound
| Compound ID |
CP0538854
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| Compound Name |
[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]methylphosphonic acid
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| Structure |
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| Formula |
C29H52N11O4P
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| Molecular Weight |
649.782
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| Canonical SMILES |
Cc1cc(NC2CCN(CC2)C(=O)CCNCP(O)(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
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| InChI |
InChI=1S/C29H52N11O4P/c1-23-19-27(35-25-10-17-39(18-11-25)28(41)9-15-31-22-45(42,43)44)36-29(34-23)33-20-26-21-40(38-37-26)16-6-13-30-12-5-14-32-24-7-3-2-4-8-24/h19,21,24-25,30-32H,2-18,20,22H2,1H3,(H2,42,43,44)(H2,33,34,35,36)
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| InChIKey |
JCJRGCUSAKXWQO-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