General Information of the Compound
| Compound ID |
CP0145964
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| Compound Name |
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
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| Structure |
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| Formula |
C27H31F3N6O2
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| Molecular Weight |
528.579
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| Canonical SMILES |
CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C(F)(F)F)nc2cccc(C)c12
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| InChI |
InChI=1S/C27H31F3N6O2/c1-18-8-6-10-21-24(18)36(20-9-4-5-15-35(17-20)23(37)11-7-14-34(2)3)26(32-21)33-25(38)19-12-13-31-22(16-19)27(28,29)30/h6-8,10-13,16,20H,4-5,9,14-15,17H2,1-3H3,(H,32,33,38)/b11-7+/t20-/m1/s1
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| InChIKey |
XILZLQGBIXBPPH-WUTDNEBXSA-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