General Information of the Compound
| Compound ID |
CP0421619
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| Compound Name |
3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-((5-methyl-1,1-dioxido-4,5-dihydrobenzo[f][1,2,5]thiadiazepin-2(3H)-yl)methyl)phenyl)propanoic acid
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| Structure |
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| Formula |
C28H31N5O5S
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| Molecular Weight |
549.653
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| Canonical SMILES |
COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1
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| InChI |
InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35)
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| InChIKey |
IJHWQGAWCBWPSG-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