General Information of the Compound
| Compound ID |
CP0137288
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| Compound Name |
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid
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| Structure |
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| Formula |
C24H28N6O5
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| Molecular Weight |
480.525
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| Canonical SMILES |
COc1ccc(C(O)=O)c(Cn2c(=O)n(C)c3nc(N4CCC[C@@H](N)C4)n(CC#CC)c3c2=O)c1
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| InChI |
InChI=1S/C24H28N6O5/c1-4-5-11-29-19-20(26-23(29)28-10-6-7-16(25)14-28)27(2)24(34)30(21(19)31)13-15-12-17(35-3)8-9-18(15)22(32)33/h8-9,12,16H,6-7,10-11,13-14,25H2,1-3H3,(H,32,33)/t16-/m1/s1
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| InChIKey |
TVQCBJBKIGWGEF-MRXNPFEDSA-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