General Information of the Compound
| Compound ID |
CP0444582
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| Compound Name |
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-4-methylbenzamide
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| Formula |
C29H31N5O4
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| Molecular Weight |
513.598
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| Canonical SMILES |
COc1cc2CCN(CCNC(=O)c3ccc(C)c(Nc4nccc(n4)-c4ccco4)c3)Cc2cc1OC
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| InChI |
InChI=1S/C29H31N5O4/c1-19-6-7-21(15-24(19)33-29-31-10-8-23(32-29)25-5-4-14-38-25)28(35)30-11-13-34-12-9-20-16-26(36-2)27(37-3)17-22(20)18-34/h4-8,10,14-17H,9,11-13,18H2,1-3H3,(H,30,35)(H,31,32,33)
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| InChIKey |
NSYBFCBVMIYRAL-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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000036 | MDCK-II | Canis lupus familiaris (Dog) | 1 |
| 1 |
IC50 > 100000 nM
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TI
LI
LO
TS
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