General Information of the Compound
| Compound ID |
CP0225778
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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]-5-bromobenzoic acid
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| Structure |
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| Formula |
C23H25BrN6O4
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| Molecular Weight |
529.395
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(Cc3ccc(Br)cc3C(O)=O)c(=O)c12)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C23H25BrN6O4/c1-3-4-10-29-18-19(26-22(29)28-9-5-6-16(25)13-28)27(2)23(34)30(20(18)31)12-14-7-8-15(24)11-17(14)21(32)33/h7-8,11,16H,5-6,9-10,12-13,25H2,1-2H3,(H,32,33)/t16-/m1/s1
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| InChIKey |
MTVFAHPEFYZIQI-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