General Information of the Compound
| Compound ID |
CP0451319
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| Compound Name |
6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
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| Structure |
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| Formula |
C22H22ClN5S
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| Molecular Weight |
423.973
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| Canonical SMILES |
Cc1cc(C)c2c(n1)sc1c(ncnc21)N1CCN(Cc2ccccc2Cl)CC1
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| InChI |
InChI=1S/C22H22ClN5S/c1-14-11-15(2)26-22-18(14)19-20(29-22)21(25-13-24-19)28-9-7-27(8-10-28)12-16-5-3-4-6-17(16)23/h3-6,11,13H,7-10,12H2,1-2H3
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| InChIKey |
DPWHWIYFNKEXGB-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