General Information of the Compound
| Compound ID |
CP0072380
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| Compound Name |
8-[1-[1-[(2-aminopyridin-4-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
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| Structure |
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| Formula |
C26H31FN8O2S
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| Molecular Weight |
538.653
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| Canonical SMILES |
Cc1nnc2CN(C3CCN(CC3)C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)C(=O)c3ccsc3-n12
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| InChI |
InChI=1S/C26H31FN8O2S/c1-17-30-31-22-16-34(23(36)20-5-13-38-24(20)35(17)22)19-3-9-33(10-4-19)25(37)26(27)6-11-32(12-7-26)15-18-2-8-29-21(28)14-18/h2,5,8,13-14,19H,3-4,6-7,9-12,15-16H2,1H3,(H2,28,29)
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| InChIKey |
CTGSDVZVJSPCBE-UHFFFAOYSA-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