General Information of the Compound
| Compound ID |
CP0203246
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| Compound Name |
(1S,2R,3S,4R,5S)-N-(2-acetamidoethyl)-4-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C23H30ClN7O4
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| Molecular Weight |
503.991
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| Canonical SMILES |
CC(=O)NCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
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| InChI |
InChI=1S/C23H30ClN7O4/c1-10(32)25-6-7-26-21(35)23-8-13(23)16(17(33)18(23)34)31-9-27-15-19(29-22(24)30-20(15)31)28-14(11-2-3-11)12-4-5-12/h9,11-14,16-18,33-34H,2-8H2,1H3,(H,25,32)(H,26,35)(H,28,29,30)/t13-,16-,17+,18+,23+/m1/s1
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| InChIKey |
SLCTZZKALNEAFQ-TZFRNCDISA-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: PT00840, Adenosine receptor A1
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3