General Information of the Compound
Compound ID |
CP0397034
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Compound Name |
2-amino-4-(((2S,3S,4R,5R)-5-(6-(benzylamino)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methylthio)butanoic acid
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Structure |
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Formula |
C21H26N6O5S
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Molecular Weight |
474.543
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Canonical SMILES |
NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12)C(O)=O
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InChI |
InChI=1S/C21H26N6O5S/c22-13(21(30)31)6-7-33-9-14-16(28)17(29)20(32-14)27-11-26-15-18(24-10-25-19(15)27)23-8-12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,20,28-29H,6-9,22H2,(H,30,31)(H,23,24,25)/t13?,14-,16-,17-,20-/m1/s1
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InChIKey |
LCMRXADLVDEDPG-UEXBNONGSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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
Protein ID: PT02598, DNA (cytosine-5)-methyltransferase 1
Protein ID: PT04206, DNA (cytosine-5)-methyltransferase 3B