General Information of the Compound
| Compound ID |
CP0441869
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| Compound Name |
(2S,3S,4R,5R)-5-(2-chloro-6-(cyclopropylamino)-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxy-tetrahydrothiophene-2-carboxamide
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| Structure |
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| Formula |
C16H19ClN6O3S
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| Molecular Weight |
410.887
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| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CC1)n1cnc2c(NC3CC3)nc(Cl)nc12
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| InChI |
InChI=1S/C16H19ClN6O3S/c17-16-21-12(19-6-1-2-6)8-13(22-16)23(5-18-8)15-10(25)9(24)11(27-15)14(26)20-7-3-4-7/h5-7,9-11,15,24-25H,1-4H2,(H,20,26)(H,19,21,22)/t9-,10+,11-,15+/m0/s1
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| InChIKey |
SBQDAHCQAHFDOM-BQVMBELUSA-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: PT01279, Adenosine receptor A3