General Information of the Compound
| Compound ID |
CP0469488
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| Compound Name |
methyl 3-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylmethyl]benzoate
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| Structure |
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| Formula |
C26H22N4O3S
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| Molecular Weight |
470.554
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| Canonical SMILES |
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccc(OCC4CC4)cc3)c2C#N)c1
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| InChI |
InChI=1S/C26H22N4O3S/c1-32-26(31)19-4-2-3-17(11-19)15-34-25-22(13-28)23(21(12-27)24(29)30-25)18-7-9-20(10-8-18)33-14-16-5-6-16/h2-4,7-11,16H,5-6,14-15H2,1H3,(H2,29,30)
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| InChIKey |
SKTOOLOBIRZBQD-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: PT00840, Adenosine receptor A1
Protein ID: PT01278, Adenosine receptor A2b