General Information of the Compound
| Compound ID |
CP0068695
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| Compound Name |
5-[3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide
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| Structure |
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| Formula |
C23H25FN4O4S
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| Molecular Weight |
472.542
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| Canonical SMILES |
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc(C)cc(=O)[nH]2)c(F)c1)C(C)C
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| InChI |
InChI=1S/C23H25FN4O4S/c1-12(2)20(22(31)25-4)28-21(30)18-8-7-17(32-18)14-5-6-15(16(24)10-14)11-33-23-26-13(3)9-19(29)27-23/h5-10,12,20H,11H2,1-4H3,(H,25,31)(H,28,30)(H,26,27,29)/t20-/m0/s1
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| InChIKey |
KSTUMNYZDYZELB-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: PT01276, Collagenase 3
Protein ID: PT00848, Interstitial collagenase