General Information of the Compound
| Compound ID |
CP0076892
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| Compound Name |
(2S,3S,4R,5R)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
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| Structure |
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| Formula |
C20H21ClN6O4S
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| Molecular Weight |
476.946
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| Canonical SMILES |
CCCNc1nc(nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C20H21ClN6O4S/c1-3-8-23-17-13-18(26-12(25-17)7-5-10-4-6-11(21)32-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)22-2/h4,6,9,14-16,20,28-29H,3,8H2,1-2H3,(H,22,30)(H,23,25,26)/t14-,15+,16-,20+/m0/s1
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| InChIKey |
VVAIUXGEZUTKDN-KSVNGYGVSA-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: PT05025, Adenosine receptor A3
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3