General Information of the Compound
| Compound ID |
CP0155496
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| Compound Name |
N-[(3-chlorophenyl)methyl]-2-[2-(3,4-difluorophenyl)ethynyl]-7H-purin-6-amine
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| Structure |
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| Formula |
C20H12ClF2N5
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| Molecular Weight |
395.8
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| Canonical SMILES |
Fc1ccc(cc1F)C#Cc1nc(NCc2cccc(Cl)c2)c2nc[nH]c2n1
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| InChI |
InChI=1S/C20H12ClF2N5/c21-14-3-1-2-13(8-14)10-24-19-18-20(26-11-25-18)28-17(27-19)7-5-12-4-6-15(22)16(23)9-12/h1-4,6,8-9,11H,10H2,(H2,24,25,26,27,28)
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| InChIKey |
RDQATEGLIWXWAG-UHFFFAOYSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3