General Information of the Compound
| Compound ID |
CP0461967
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C27H26ClN9O3S
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| Molecular Weight |
592.085
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccccc3)nc(nc12)-n1cc(nn1)-c1ccc(Cl)s1
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| InChI |
InChI=1S/C27H26ClN9O3S/c1-29-25(40)27-11-15(27)20(21(38)22(27)39)36-13-31-19-23(30-10-9-14-5-3-2-4-6-14)32-26(33-24(19)36)37-12-16(34-35-37)17-7-8-18(28)41-17/h2-8,12-13,15,20-22,38-39H,9-11H2,1H3,(H,29,40)(H,30,32,33)/t15-,20-,21+,22+,27+/m1/s1
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| InChIKey |
RRMJXPMSDBXWPN-WYXQFTHGSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3