General Information of the Compound
| Compound ID |
CP0388087
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[(3-bromophenyl)methylamino]-2-hex-1-ynylpurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C24H26BrN5O2
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| Molecular Weight |
496.409
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| Canonical SMILES |
CCCCC#Cc1nc(NCc2cccc(Br)c2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C24H26BrN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1
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| InChIKey |
VBJPKQZXOYDKPZ-RNPPMORTSA-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3