General Information of the Compound
| Compound ID |
CP0099271
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| Compound Name |
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
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| Structure |
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| Formula |
C21H27N5O3S
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| Molecular Weight |
429.546
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| Canonical SMILES |
CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
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| InChI |
InChI=1S/C21H27N5O3S/c1-3-8-22-21-23-11(2)16(20-25-13-6-4-5-7-15(13)30-20)19(26-21)24-14-9-12(10-27)17(28)18(14)29/h4-7,12,14,17-18,27-29H,3,8-10H2,1-2H3,(H2,22,23,24,26)/t12-,14-,17-,18+/m1/s1
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| InChIKey |
AZZQHOFBOAXUNG-FOZNTRSISA-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