General Information of the Compound
| Compound ID |
CP0579247
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| Compound Name |
4-[(1S)-1-[[6-acetyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid
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| Structure |
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| Formula |
C27H27FN2O4S
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| Molecular Weight |
494.588
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| Canonical SMILES |
C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2CN(CCc12)C(C)=O)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C27H27FN2O4S/c1-16(19-6-8-20(9-7-19)27(33)34)29-26(32)25-22-13-14-30(17(2)31)15-24(22)35-23(25)12-5-18-3-10-21(28)11-4-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,29,32)(H,33,34)/t16-/m0/s1
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| InChIKey |
OQNDYHLTZIPNNG-INIZCTEOSA-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