General Information of the Compound
| Compound ID |
CP0072176
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| Compound Name |
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
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| Structure |
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| Formula |
C22H27N5O3S
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| Molecular Weight |
441.557
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| Canonical SMILES |
Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
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| InChI |
InChI=1S/C22H27N5O3S/c1-11-17(21-26-14-4-2-3-5-16(14)31-21)20(27-22(24-11)23-9-12-6-7-12)25-15-8-13(10-28)18(29)19(15)30/h2-5,12-13,15,18-19,28-30H,6-10H2,1H3,(H2,23,24,25,27)/t13-,15-,18-,19+/m1/s1
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| InChIKey |
FUNYGYOXBIXUGQ-LRHNDGHRSA-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