General Information of the Compound
| Compound ID |
CP0558715
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| Compound Name |
1-[10-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]decyl]-3-(4-isothiocyanatophenyl)thiourea
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| Formula |
C28H38N8O4S2
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| Molecular Weight |
614.798
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCCCCCNC(=S)Nc3ccc(cc3)N=C=S)ncnc12
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| InChI |
InChI=1S/C28H38N8O4S2/c37-15-21-23(38)24(39)27(40-21)36-17-33-22-25(31-16-32-26(22)36)29-13-7-5-3-1-2-4-6-8-14-30-28(42)35-20-11-9-19(10-12-20)34-18-41/h9-12,16-17,21,23-24,27,37-39H,1-8,13-15H2,(H,29,31,32)(H2,30,35,42)/t21-,23-,24-,27-/m1/s1
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| InChIKey |
ZAGUISRKYNLBSC-VBHAUSMQSA-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