General Information of the Compound
| Compound ID |
CP0475851
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| Compound Name |
4-(((2S,3S,4R,5R)-5-(6-(3,5-dimethoxybenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methylthio)-2-aminobutanoic acid
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| Structure |
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| Formula |
C23H30N6O7S
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| Molecular Weight |
534.595
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| Canonical SMILES |
COc1cc(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CSCCC(N)C(O)=O)[C@@H](O)[C@H]2O)cc(OC)c1
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| InChI |
InChI=1S/C23H30N6O7S/c1-34-13-5-12(6-14(7-13)35-2)8-25-20-17-21(27-10-26-20)29(11-28-17)22-19(31)18(30)16(36-22)9-37-4-3-15(24)23(32)33/h5-7,10-11,15-16,18-19,22,30-31H,3-4,8-9,24H2,1-2H3,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
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| InChIKey |
DXYJRMVVNIFQRU-SYDIUPFYSA-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
Protein ID: PT02598, DNA (cytosine-5)-methyltransferase 1
Protein ID: PT04206, DNA (cytosine-5)-methyltransferase 3B