General Information of the Compound
| Compound ID |
CP0388732
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| Compound Name |
2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
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| Structure |
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| Formula |
C21H18N4O3S2
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| Molecular Weight |
438.534
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| Canonical SMILES |
CC(Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(O)=O
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| InChI |
InChI=1S/C21H18N4O3S2/c1-12(20(27)28)29-21-24-23-18(25(21)2)13-7-9-15(10-8-13)22-19(26)17-11-14-5-3-4-6-16(14)30-17/h3-12H,1-2H3,(H,22,26)(H,27,28)
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| InChIKey |
PEPOAWDFVNSKMB-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: PT02536, Diacylglycerol O-acyltransferase 1
Protein ID: PT02560, Diacylglycerol O-acyltransferase 1