General Information of the Compound
Compound ID
CP0432449
Compound Name
N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
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Structure
Formula
C18H18N2O4
Molecular Weight
326.352
Canonical SMILES
CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C18H18N2O4/c1-12(2)16(19-18(22)14-6-4-3-5-7-14)17(21)13-8-10-15(11-9-13)20(23)24/h3-12,16H,1-2H3,(H,19,22)
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InChIKey
VMNVUJVEHZEIDG-UHFFFAOYSA-N
Physicochemical Property
logP
3.2321
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
89.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 70682601
SID: 163528432
ChEMBL ID
CHEMBL2071491
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: PT02149, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 251.19 nM
   TI
   LI
   LO
   TS
2
IC50 = 316.23 nM
   TI
   LI
   LO
   TS