General Information of the Compound
Compound ID
CP0117842
Compound Name
5-[3-fluoro-4-[(4-oxo-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]phenyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide
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Structure
Formula
C23H23FN6O4S
Molecular Weight
498.54
Canonical SMILES
CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3[nH]ncc3c(=O)[nH]2)c(F)c1)C(C)C
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InChI
InChI=1S/C23H23FN6O4S/c1-11(2)18(22(33)25-3)27-21(32)17-7-6-16(34-17)12-4-5-13(15(24)8-12)10-35-23-28-19-14(9-26-30-19)20(31)29-23/h4-9,11,18H,10H2,1-3H3,(H,25,33)(H,27,32)(H2,26,28,29,30,31)/t18-/m0/s1
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InChIKey
YQMNQZDDRYQFJG-SFHVURJKSA-N
Physicochemical Property
logP
2.838
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
145.77
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 145978402
ChEMBL ID
CHEMBL4176358
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 = 274 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