General Information of the Compound
| Compound ID |
CP0416068
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| Compound Name |
7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
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| Structure |
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| Formula |
C21H20F3N5O2S
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| Molecular Weight |
463.485
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| Canonical SMILES |
CS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(cc3)C(F)(F)F)c2CC1
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| InChI |
InChI=1S/C21H20F3N5O2S/c1-32(30,31)18-3-2-10-25-20(18)29-11-8-16-17(9-12-29)26-13-27-19(16)28-15-6-4-14(5-7-15)21(22,23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,26,27,28)
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| InChIKey |
JVAQUSIYGAKOLL-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: PT02183, Transient receptor potential cation channel subfamily V member 1
Protein ID: PT01914, Transient receptor potential cation channel subfamily V member 1