General Information of the Compound
| Compound ID |
CP0353852
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| Compound Name |
5-[3-fluoro-4-[(5-methyl-4-oxo-3H-thieno[2,3-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 |
C25H25FN4O4S2
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| Molecular Weight |
528.631
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| Canonical SMILES |
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3scc(C)c3c(=O)[nH]2)c(F)c1)C(C)C
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| InChI |
InChI=1S/C25H25FN4O4S2/c1-12(2)20(23(33)27-4)28-21(31)18-8-7-17(34-18)14-5-6-15(16(26)9-14)11-36-25-29-22(32)19-13(3)10-35-24(19)30-25/h5-10,12,20H,11H2,1-4H3,(H,27,33)(H,28,31)(H,29,30,32)/t20-/m0/s1
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| InChIKey |
GWENBFLYSOPNKF-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