General Information of the Compound
Compound ID
CP0068691
Compound Name
5-[3-fluoro-4-[(5-fluoro-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
Formula
C22H22F2N4O4S
Molecular Weight
476.505
Canonical SMILES
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2ncc(F)c(=O)[nH]2)c(F)c1)C(C)C
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InChI
InChI=1S/C22H22F2N4O4S/c1-11(2)18(21(31)25-3)27-20(30)17-7-6-16(32-17)12-4-5-13(14(23)8-12)10-33-22-26-9-15(24)19(29)28-22/h4-9,11,18H,10H2,1-3H3,(H,25,31)(H,27,30)(H,26,28,29)/t18-/m0/s1
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InChIKey
WLDHKEKIONLLAU-SFHVURJKSA-N
Physicochemical Property
logP
3.1008
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
117.09
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
33

"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).

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PubChem ID
CID: 145949288
ChEMBL ID
CHEMBL4172976
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01276, Collagenase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000265 NS0 Mus musculus (Mouse)  1
1
IC50 = 2600 nM
   TI
   LI
   LO
   TS
Protein ID: PT00848, Interstitial collagenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000265 NS0 Mus musculus (Mouse)  1
1
IC50 > 5000 nM
   TI
   LI
   LO
   TS