General Information of the Compound
| Compound ID |
CP0523543
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| Compound Name |
2-N-[(1-methylpiperidin-2-yl)methyl]-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
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| Structure |
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| Formula |
C28H31F6N7
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| Molecular Weight |
579.593
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| Canonical SMILES |
CN1CCCCC1CNc1nc2CCN(CCc2c(Nc2ccc(cc2)C(F)(F)F)n1)c1ncccc1C(F)(F)F
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| InChI |
InChI=1S/C28H31F6N7/c1-40-14-3-2-5-20(40)17-36-26-38-23-12-16-41(25-22(28(32,33)34)6-4-13-35-25)15-11-21(23)24(39-26)37-19-9-7-18(8-10-19)27(29,30)31/h4,6-10,13,20H,2-3,5,11-12,14-17H2,1H3,(H2,36,37,38,39)
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| InChIKey |
JZNBBUHXLHNYJX-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