General Information of the Compound
| Compound ID |
CP0524623
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| Compound Name |
US9108947, 22
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| Structure |
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| Formula |
C28H28N4O3
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| Molecular Weight |
468.557
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| Canonical SMILES |
Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC(CNc2ccc(cn2)[N+]#[C-])(C1)c1ccccc1
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| InChI |
InChI=1S/C28H28N4O3/c1-19-22(9-10-23-24(19)16-35-27(23)34)25(33)15-32-13-12-28(18-32,20-6-4-3-5-7-20)17-31-26-11-8-21(29-2)14-30-26/h3-11,14,25,33H,12-13,15-18H2,1H3,(H,30,31)/t25-,28?/m0/s1
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| InChIKey |
ZPQDBXUTLMYCEP-ALLRNTDFSA-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