General Information of the Compound
| Compound ID |
CP0099232
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| Compound Name |
5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]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 |
C25H27FN4O4S
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| Molecular Weight |
498.58
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| Canonical SMILES |
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C
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| InChI |
InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1
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| InChIKey |
NWCGLZSPRJCLHZ-NRFANRHFSA-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: PT00842, 72 kDa type IV collagenase
Protein ID: PT01276, Collagenase 3
Protein ID: PT00848, Interstitial collagenase
Protein ID: PT00900, Neutrophil collagenase