General Information of the Compound
Compound ID
CP0468890
Compound Name
4-fluoro-N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
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Structure
Formula
C23H20F2N2O3
Molecular Weight
410.42
Canonical SMILES
FCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c2ccccc12
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InChI
InChI=1S/C23H20F2N2O3/c24-13-16(28)14-26-23(30)21(12-15-6-2-1-3-7-15)27-22(29)19-10-11-20(25)18-9-5-4-8-17(18)19/h1-11,21H,12-14H2,(H,26,30)(H,27,29)/t21-/m0/s1
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InChIKey
COZDKQNJDUPHIX-NRFANRHFSA-N
Physicochemical Property
logP
2.9748
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
75.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 155552160
ChEMBL ID
CHEMBL4546760
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: PT03845, Cysteine protease ATG4B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 60 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 100 nM
2 IC50 = 110 nM