General Information of the Compound
| Compound ID |
CP0453928
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| Compound Name |
(S)-3-(3,4-dioxo-2-(2,2,2-trifluoro-1-(4-isopropylfuran-2-yl)ethylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
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| Structure |
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| Formula |
C22H22F3N3O5
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| Molecular Weight |
465.428
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| Canonical SMILES |
CC(C)c1coc(c1)[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(F)(F)F
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| InChI |
InChI=1S/C22H22F3N3O5/c1-10(2)11-8-14(33-9-11)20(22(23,24)25)27-16-15(18(30)19(16)31)26-13-7-5-6-12(17(13)29)21(32)28(3)4/h5-10,20,26-27,29H,1-4H3/t20-/m0/s1
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| InChIKey |
VVCVHUHCUBCBGN-FQEVSTJZSA-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
Protein ID: PT01304, C-X-C chemokine receptor type 1
Protein ID: PT01013, C-X-C chemokine receptor type 2