General Information of the Compound
| Compound ID |
CP0116203
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| Compound Name |
(1R,2S,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
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| Structure |
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| Formula |
C20H25N5O2S
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| Molecular Weight |
399.52
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| Canonical SMILES |
CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2CC[C@@H](O)[C@H]2O)n1
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| InChI |
InChI=1S/C20H25N5O2S/c1-3-10-21-20-22-11(2)16(19-24-12-6-4-5-7-15(12)28-19)18(25-20)23-13-8-9-14(26)17(13)27/h4-7,13-14,17,26-27H,3,8-10H2,1-2H3,(H2,21,22,23,25)/t13-,14-,17+/m1/s1
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| InChIKey |
XCFDBQKWISPVLM-CPUCHLNUSA-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