General Information of the Compound
| Compound ID |
CP0575412
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| Compound Name |
3-[2-(4-aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
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| Structure |
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| Formula |
C29H39N9O
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| Molecular Weight |
529.693
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| Canonical SMILES |
NCCCCNc1nc(Nc2ccc(cc2)N2CCN(Cc3ccccc3)CC2)c2ncn(CCCO)c2n1
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| InChI |
InChI=1S/C29H39N9O/c30-13-4-5-14-31-29-34-27(26-28(35-29)38(22-32-26)15-6-20-39)33-24-9-11-25(12-10-24)37-18-16-36(17-19-37)21-23-7-2-1-3-8-23/h1-3,7-12,22,39H,4-6,13-21,30H2,(H2,31,33,34,35)
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| InChIKey |
DVACGHDPUBVODF-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