General Information of the Compound
| Compound ID |
CP0225773
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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]-3-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)c1cccc(Cl)c1Cn1c(=O)n(C)c2nc(N3CCC[C@@H](N)C3)n(CC#CC)c2c1=O
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| InChI |
InChI=1S/C24H27ClN6O4/c1-4-5-12-30-19-20(27-23(30)29-11-7-8-15(26)13-29)28(2)24(34)31(21(19)32)14-17-16(22(33)35-3)9-6-10-18(17)25/h6,9-10,15H,7-8,11-14,26H2,1-3H3/t15-/m1/s1
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| InChIKey |
BCHODXCHGNYVND-OAHLLOKOSA-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