General Information of the Compound
| Compound ID |
CP0372968
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| Compound Name |
(1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-chlorobenzylamino)-purine]-2',3'-O-dihydroxybicyclo-[3.1.0]hexane
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| Structure |
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| Formula |
C18H17Cl2N5O2
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| Molecular Weight |
406.273
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H17Cl2N5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/m0/s1
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| InChIKey |
JDKVLAUQQJFNTK-JHOKLZQASA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT02227, 5-hydroxytryptamine receptor 3A
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3