General Information of the Compound
| Compound ID |
CP0533586
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| Compound Name |
3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(3-((4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid
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| Structure |
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| Formula |
C27H28N4O6S
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| Molecular Weight |
536.61
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| Canonical SMILES |
COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1cccc(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
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| InChI |
InChI=1S/C27H28N4O6S/c1-17-15-31(38(34,35)25-10-5-4-9-23(25)37-17)16-18-7-6-8-19(11-18)21(14-26(32)33)20-12-22-27(24(13-20)36-3)30(2)29-28-22/h4-13,17,21H,14-16H2,1-3H3,(H,32,33)
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| InChIKey |
ZXWYNATUZLXLKZ-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: PT03126, Kelch-like ECH-associated protein 1
Protein ID: PT04367, Nuclear factor erythroid 2-related factor 2