General Information of the Compound
| Compound ID |
CP0547994
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| Compound Name |
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
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| Formula |
C37H37N5O3
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| Molecular Weight |
599.735
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| Canonical SMILES |
COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C)c(Nc5nccc(n5)-c5ccccc5)c4)cc3)Cc2cc1OC
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| InChI |
InChI=1S/C37H37N5O3/c1-25-9-12-29(21-33(25)41-37-38-18-15-32(40-37)27-7-5-4-6-8-27)36(43)39-31-13-10-26(11-14-31)16-19-42-20-17-28-22-34(44-2)35(45-3)23-30(28)24-42/h4-15,18,21-23H,16-17,19-20,24H2,1-3H3,(H,39,43)(H,38,40,41)
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| InChIKey |
VRTFKLRXTIGBHN-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