General Information of the Compound
| Compound ID |
CP0217163
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| Compound Name |
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C28H32F3N5O2
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| Molecular Weight |
527.591
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| Canonical SMILES |
CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cccc(C)c12
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| InChI |
InChI=1S/C28H32F3N5O2/c1-19-9-6-13-23-25(19)36(22-12-4-5-16-35(18-22)24(37)14-8-15-34(2)3)27(32-23)33-26(38)20-10-7-11-21(17-20)28(29,30)31/h6-11,13-14,17,22H,4-5,12,15-16,18H2,1-3H3,(H,32,33,38)/b14-8+/t22-/m1/s1
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| InChIKey |
GJBHMDHRKGITMA-NGANZDCNSA-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: PT00922, Epidermal growth factor receptor