General Information of the Compound
| Compound ID |
CP0905968
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| Compound Name |
4-(2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-4-yl)morpholine bimesylate
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| Structure |
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| Formula |
C25H35N7O9S4
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| Molecular Weight |
705.863
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| Canonical SMILES |
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CS(=O)(=O)O.CS(=O)(=O)O
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| InChI |
InChI=1S/C23H27N7O3S2.2CH4O3S/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19;2*1-5(2,3)4/h2-4,13-14H,5-12,15H2,1H3,(H,24,27);2*1H3,(H,2,3,4)
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| InChIKey |
RFRIKACSFOTIMU-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: PT05334, ATP-binding cassette sub-family C member 4
Protein ID: PT04542, Bile salt export pump