General Information of the Compound
| Compound ID |
CP0455274
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| Compound Name |
2-Amino-4-{(2S,3S,4R,5R)-5-[6-(2-biphenyl-4-yl-ethylamino)-2-chloro-purin-9-yl]-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl}-butyric acid
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| Structure |
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| Formula |
C28H31ClN6O5S
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| Molecular Weight |
599.113
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| Canonical SMILES |
NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)nc(Cl)nc12)C(O)=O
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| InChI |
InChI=1S/C28H31ClN6O5S/c29-28-33-24(31-12-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)21-25(34-28)35(15-32-21)26-23(37)22(36)20(40-26)14-41-13-11-19(30)27(38)39/h1-9,15,19-20,22-23,26,36-37H,10-14,30H2,(H,38,39)(H,31,33,34)/t19?,20-,22-,23-,26-/m1/s1
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| InChIKey |
AJASNJHKLZFEOV-RLOJTGAKSA-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