General Information of the Compound
| Compound ID |
CP0191976
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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-(4-fluorophenyl)-1,3-thiazole
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| Structure |
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| Formula |
C32H28FN3O3S
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| Molecular Weight |
553.659
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| Canonical SMILES |
COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(F)cc4)cc3)Cc2cc1OC
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| InChI |
InChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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| InChIKey |
HOCINXKSOFDSJA-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