General Information of the Compound
| Compound ID |
CP0354373
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| Compound Name |
2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-6-fluorobenzoic acid
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| Structure |
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| Formula |
C21H23FN4O4
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| Molecular Weight |
414.437
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| Canonical SMILES |
CC#CCn1c(cc(=O)n(Cc2cccc(F)c2C(O)=O)c1=O)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C21H23FN4O4/c1-2-3-10-25-17(24-9-5-7-15(23)13-24)11-18(27)26(21(25)30)12-14-6-4-8-16(22)19(14)20(28)29/h4,6,8,11,15H,5,7,9-10,12-13,23H2,1H3,(H,28,29)/t15-/m1/s1
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| InChIKey |
VNQIDHNDEPDUTF-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