General Information of the Compound
| Compound ID |
CP0325145
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| Compound Name |
methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
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| Structure |
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| Formula |
C24H27ClN6O4
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| Molecular Weight |
498.971
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| Canonical SMILES |
COC(=O)c1cc(Cl)ccc1Cn1c(=O)n(C)c2nc(N3CCC[C@@H](N)C3)n(CC#CC)c2c1=O
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| InChI |
InChI=1S/C24H27ClN6O4/c1-4-5-11-30-19-20(27-23(30)29-10-6-7-17(26)14-29)28(2)24(34)31(21(19)32)13-15-8-9-16(25)12-18(15)22(33)35-3/h8-9,12,17H,6-7,10-11,13-14,26H2,1-3H3/t17-/m1/s1
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| InChIKey |
LCCXQAJFFPVCRJ-QGZVFWFLSA-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