General Information of the Compound
| Compound ID |
CP0191624
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| Compound Name |
2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridin-3-yl]-4-(3-methoxyphenyl)-1,3-thiazole
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| Structure |
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| Formula |
C33H31N3O4S
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| Molecular Weight |
565.695
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| Canonical SMILES |
COc1cccc(c1)-c1csc(n1)-c1ccc(Oc2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)nc1
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| InChI |
InChI=1S/C33H31N3O4S/c1-37-28-6-4-5-24(15-28)29-21-41-33(35-29)25-9-12-32(34-18-25)40-27-10-7-22(8-11-27)19-36-14-13-23-16-30(38-2)31(39-3)17-26(23)20-36/h4-12,15-18,21H,13-14,19-20H2,1-3H3
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| InChIKey |
XTIXUZDDNPXVTI-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
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein ID: PT02516, Multidrug resistance-associated protein 1