General Information of the Compound
| Compound ID |
CP0576839
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| Compound Name |
4-[(1S)-1-[[2-[(4-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
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| Structure |
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| Formula |
C25H25NO4S
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| Molecular Weight |
435.545
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| Canonical SMILES |
C[C@H](NC(=O)c1c(Cc2ccc(C)cc2)sc2COCCc12)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C25H25NO4S/c1-15-3-5-17(6-4-15)13-21-23(20-11-12-30-14-22(20)31-21)24(27)26-16(2)18-7-9-19(10-8-18)25(28)29/h3-10,16H,11-14H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1
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| InChIKey |
KQLACKLPRBHBAL-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