General Information of the Compound
| Compound ID |
CP0431764
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| Compound Name |
3-[1-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]pyrrol-3-yl]propanoic acid
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| Structure |
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| Formula |
C26H33NO5S
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| Molecular Weight |
471.619
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| Canonical SMILES |
COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1cccs1)Cn1ccc(CCC(O)=O)c1
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| InChI |
InChI=1S/C26H33NO5S/c1-18-23(31-2)14-21(15-24(18)32-3)26(30)20(6-4-7-22-8-5-13-33-22)17-27-12-11-19(16-27)9-10-25(28)29/h5,8,11-16,20,26,30H,4,6-7,9-10,17H2,1-3H3,(H,28,29)/t20-,26-/m0/s1
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| InChIKey |
WRSMPQWWXMANHU-FNZWTVRRSA-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