General Information of the Compound
| Compound ID |
CP0083379
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| Compound Name |
8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4-ynyl-9H-purin-6-ylamine
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| Structure |
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| Formula |
C17H14BrN5O2S
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| Molecular Weight |
432.303
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| Canonical SMILES |
Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12
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| InChI |
InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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| InChIKey |
VNEZLWWMNFSDNW-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: PT01500, Heat shock protein HSP 90-alpha
Protein ID: PT01478, Heat shock protein HSP 90-beta
Cell Viability or Cytotoxicity Assay