General Information of the Compound
| Compound ID |
CP0095524
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| Compound Name |
3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
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| Structure |
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| Formula |
C21H17N3O2S
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| Molecular Weight |
375.453
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| Canonical SMILES |
Cc1c(sc2ccc(Cc3cccc(c3)C(O)=O)cc12)-c1ccnc(N)n1
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| InChI |
InChI=1S/C21H17N3O2S/c1-12-16-11-14(9-13-3-2-4-15(10-13)20(25)26)5-6-18(16)27-19(12)17-7-8-23-21(22)24-17/h2-8,10-11H,9H2,1H3,(H,25,26)(H2,22,23,24)
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| InChIKey |
UJUQRSNKPCVYNK-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