General Information of the Compound
| Compound ID |
CP0451310
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| Compound Name |
1-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methyl]-3-(4-isothiocyanatophenyl)thiourea
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| Structure |
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| Formula |
C25H24N8O4S2
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| Molecular Weight |
564.653
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CNC(=S)Nc4ccc(cc4)N=C=S)cc3)ncnc12
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| InChI |
InChI=1S/C25H24N8O4S2/c34-10-18-20(35)21(36)24(37-18)33-12-29-19-22(27-11-28-23(19)33)31-16-3-1-14(2-4-16)9-26-25(39)32-17-7-5-15(6-8-17)30-13-38/h1-8,11-12,18,20-21,24,34-36H,9-10H2,(H2,26,32,39)(H,27,28,31)/t18-,20-,21-,24-/m1/s1
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| InChIKey |
QHBDGFBJMKRHNZ-UMCMBGNQSA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3