General Information of the Compound
| Compound ID |
CP0091671
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| Compound Name |
(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
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| Structure |
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| Formula |
C23H23N5O3S
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| Molecular Weight |
449.536
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| Canonical SMILES |
OC[C@H]1C[C@@H](Nc2nc(Nc3ccccc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
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| InChI |
InChI=1S/C23H23N5O3S/c29-12-13-10-17(20(31)19(13)30)26-21-15(22-27-16-8-4-5-9-18(16)32-22)11-24-23(28-21)25-14-6-2-1-3-7-14/h1-9,11,13,17,19-20,29-31H,10,12H2,(H2,24,25,26,28)/t13-,17-,19-,20+/m1/s1
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| InChIKey |
INLSRRLZMMDJLX-HSGBFHSBSA-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