General Information of the Compound
| Compound ID |
CP0117839
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| Compound Name |
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
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| Structure |
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| Formula |
C26H29FN4O4S
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| Molecular Weight |
512.607
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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)C
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| InChI |
InChI=1S/C26H29FN4O4S/c1-26(2,3)21(24(34)28-4)30-23(33)20-11-10-19(35-20)14-8-9-15(17(27)12-14)13-36-25-29-18-7-5-6-16(18)22(32)31-25/h8-12,21H,5-7,13H2,1-4H3,(H,28,34)(H,30,33)(H,29,31,32)/t21-/m1/s1
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| InChIKey |
QVKJHTQSZHYYSV-OAQYLSRUSA-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
Protein ID: PT00900, Neutrophil collagenase