General Information of the Compound
| Compound ID |
CP0531430
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| Compound Name |
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
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| Formula |
C31H32FN5O3
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| Molecular Weight |
541.627
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| Canonical SMILES |
COc1cc2CCN(CCNC(=O)c3ccc(C)c(Nc4nccc(n4)-c4ccc(F)cc4)c3)Cc2cc1OC
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| InChI |
InChI=1S/C31H32FN5O3/c1-20-4-5-23(16-27(20)36-31-34-12-10-26(35-31)21-6-8-25(32)9-7-21)30(38)33-13-15-37-14-11-22-17-28(39-2)29(40-3)18-24(22)19-37/h4-10,12,16-18H,11,13-15,19H2,1-3H3,(H,33,38)(H,34,35,36)
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| InChIKey |
ZXUKLUWGZSWYAT-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