General Information of the Compound
Compound ID
CP0558666
Compound Name
ethyl 2-(benzhydrylcarbamoylamino)acetate
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Structure
Formula
C18H20N2O3
Molecular Weight
312.369
Canonical SMILES
CCOC(=O)CNC(=O)NC(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C18H20N2O3/c1-2-23-16(21)13-19-18(22)20-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3,(H2,19,20,22)
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InChIKey
ZGFKSNVTMHQTJZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.6383
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 21659776
ChEMBL ID
CHEMBL4741383
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: PT03614, NACHT, LRR and PYD domains-containing protein 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 > 20000 nM
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