General Information of the Compound
| Compound ID |
CP0161397
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| Compound Name |
(1S,2R,3S,4R,5S)-4-(2-chloro-6-(2-phenylcyclopropylamino)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C22H23ClN6O3
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| Molecular Weight |
454.918
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| Canonical SMILES |
CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3c3ccccc3)nc(Cl)nc12
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| InChI |
InChI=1S/C22H23ClN6O3/c1-24-20(32)22-8-12(22)15(16(30)17(22)31)29-9-25-14-18(27-21(23)28-19(14)29)26-13-7-11(13)10-5-3-2-4-6-10/h2-6,9,11-13,15-17,30-31H,7-8H2,1H3,(H,24,32)(H,26,27,28)/t11?,12-,13?,15-,16+,17+,22-/m1/s1
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| InChIKey |
VAIQCVDAELUCHP-AGUANMGMSA-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: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT06256, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3