General Information of the Compound
| Compound ID |
CP0137287
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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]benzoic acid
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| Structure |
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| Formula |
C23H26N6O4
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| Molecular Weight |
450.499
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(Cc3ccccc3C(O)=O)c(=O)c12)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C23H26N6O4/c1-3-4-12-28-18-19(25-22(28)27-11-7-9-16(24)14-27)26(2)23(33)29(20(18)30)13-15-8-5-6-10-17(15)21(31)32/h5-6,8,10,16H,7,9,11-14,24H2,1-2H3,(H,31,32)/t16-/m1/s1
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| InChIKey |
LECYHDYRKLUMSL-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