General Information of the Compound
| Compound ID |
CP0397698
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| Compound Name |
4-[2-[[9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]-2-(2-phenylethynyl)purin-6-yl]amino]ethyl]benzenesulfonic acid
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| Structure |
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| Formula |
C27H25N5O5S
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| Molecular Weight |
531.594
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)S(O)(=O)=O)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C27H25N5O5S/c33-24-20-14-19(20)23(25(24)34)32-15-29-22-26(28-13-12-17-6-9-18(10-7-17)38(35,36)37)30-21(31-27(22)32)11-8-16-4-2-1-3-5-16/h1-7,9-10,15,19-20,23-25,33-34H,12-14H2,(H,28,30,31)(H,35,36,37)/t19-,20+,23+,24+,25-/m0/s1
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| InChIKey |
ODDDHQVHKBFNES-IRYUZJHDSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3