General Information of the Compound
Compound ID
CP0378764
Compound Name
N-[2-(4-methylanilino)-5-nitrophenyl]sulfonylpiperidine-1-carboxamide
    Show/Hide
Structure
Formula
C19H22N4O5S
Molecular Weight
418.475
Canonical SMILES
Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)N2CCCCC2)[N+]([O-])=O)cc1
    Show/Hide
InChI
InChI=1S/C19H22N4O5S/c1-14-5-7-15(8-6-14)20-17-10-9-16(23(25)26)13-18(17)29(27,28)21-19(24)22-11-3-2-4-12-22/h5-10,13,20H,2-4,11-12H2,1H3,(H,21,24)
    Show/Hide
InChIKey
ZRZPADJCBAXTCO-UHFFFAOYSA-N
Physicochemical Property
logP
3.53102
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
121.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 11647396
SID: 16750796
ChEMBL ID
CHEMBL209168
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: PT01819, Thromboxane A2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  2
1
IC50 = 0.46 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.68 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 38.52 nM
   TI
   LI
   LO
   TS
2
IC50 = 64.81 nM
   TI
   LI
   LO
   TS