General Information of the Compound
| Compound ID |
CP0580231
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| Compound Name |
4-[(1S)-1-[[2-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-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 |
C25H21F3N2O4S
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| Molecular Weight |
502.514
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| Canonical SMILES |
C[C@H](NC(=O)c1c2CCOCc2sc1\N=C\c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C25H21F3N2O4S/c1-14(16-5-7-17(8-6-16)24(32)33)30-22(31)21-19-9-10-34-13-20(19)35-23(21)29-12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11-12,14H,9-10,13H2,1H3,(H,30,31)(H,32,33)/b29-12+/t14-/m0/s1
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| InChIKey |
VDAJXIHDPAVFRS-CPBCUTPGSA-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