General Information of the Compound
Compound ID
CP0551519
Compound Name
(2S)-N-(3-fluoro-2-oxopropyl)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
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Structure
Formula
C20H21FN2O4
Molecular Weight
372.396
Canonical SMILES
FCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1
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InChI
InChI=1S/C20H21FN2O4/c21-12-16(24)13-22-20(26)18(11-15-7-3-1-4-8-15)23-19(25)14-27-17-9-5-2-6-10-17/h1-10,18H,11-14H2,(H,22,26)(H,23,25)/t18-/m0/s1
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InChIKey
XOLRSMWMYMTMAP-SFHVURJKSA-N
Physicochemical Property
logP
1.4477
Rotatable Bonds
10
Heavy Atom Count
27
Polar Areas
84.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 155544350
ChEMBL ID
CHEMBL4527514
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 = 34300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9130 nM