General Information of the Compound
| Compound ID |
CP0429454
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| Compound Name |
3-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylmethyl]benzamide
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| Structure |
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| Formula |
C25H21N5O2S
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| Molecular Weight |
455.543
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| Canonical SMILES |
NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccc(OCC4CC4)cc3)c2C#N)c1
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| InChI |
InChI=1S/C25H21N5O2S/c26-11-20-22(17-6-8-19(9-7-17)32-13-15-4-5-15)21(12-27)25(30-23(20)28)33-14-16-2-1-3-18(10-16)24(29)31/h1-3,6-10,15H,4-5,13-14H2,(H2,28,30)(H2,29,31)
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| InChIKey |
ZNEHERHXSWIHCW-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