General Information of the Compound
| Compound ID |
CP0220111
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| Compound Name |
5-[3-fluoro-4-[[6-oxo-4-(trifluoromethyl)-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 |
C23H22F4N4O4S
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| Molecular Weight |
526.512
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| Canonical SMILES |
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc(cc(=O)[nH]2)C(F)(F)F)c(F)c1)C(C)C
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| InChI |
InChI=1S/C23H22F4N4O4S/c1-11(2)19(21(34)28-3)31-20(33)16-7-6-15(35-16)12-4-5-13(14(24)8-12)10-36-22-29-17(23(25,26)27)9-18(32)30-22/h4-9,11,19H,10H2,1-3H3,(H,28,34)(H,31,33)(H,29,30,32)/t19-/m0/s1
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| InChIKey |
BQVYPCYXBYSWHV-IBGZPJMESA-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