General Information of the Compound
| Compound ID |
CP0391014
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| Compound Name |
2-[4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
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| Structure |
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| Formula |
C28H30N6OS
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| Molecular Weight |
498.656
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| Canonical SMILES |
CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
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| InChI |
InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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| InChIKey |
QAWHHEOBNCCSJP-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
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Protein ID: PT02516, Multidrug resistance-associated protein 1
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 |
GI50 = 42400 nM
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TI
LI
LO
TS
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