General Information of the Compound
Compound ID
CP0069428
Compound Name
US9206139, 1
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Structure
Formula
C18H20F3N3O3
Molecular Weight
383.37
Canonical SMILES
C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1
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InChI
InChI=1S/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/m1/s1
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InChIKey
NPTUUUXCZCQNQS-QGHHPUGFSA-N
Physicochemical Property
logP
1.9884
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
87.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 74221194
ChEMBL ID
CHEMBL4066965
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: PT00842, 72 kDa type IV collagenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1750 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1800 nM
Protein ID: PT01276, Collagenase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1110 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1100 nM
Protein ID: PT00964, Macrophage metalloelastase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM
Protein ID: PT00950, Matrilysin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00968, Matrix metalloproteinase-14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3890 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3900 nM
Protein ID: PT00849, Matrix metalloproteinase-9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 12000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00900, Neutrophil collagenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 17.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT00866, Stromelysin-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2845 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2800 nM