General Information of the Compound
Compound ID
CP0460792
Compound Name
1-[2-(5-Chloro-2-oxo-benzothiazol-3-yl)-acetyl]-piperidine-4-carboxylic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
    Show/Hide
Structure
Formula
C23H25ClN4O5S2
Molecular Weight
537.063
Canonical SMILES
NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(CC2)C(=O)Cn2c3cc(Cl)ccc3sc2=O)cc1
    Show/Hide
InChI
InChI=1S/C23H25ClN4O5S2/c24-17-3-6-20-19(13-17)28(23(31)34-20)14-21(29)27-11-8-16(9-12-27)22(30)26-10-7-15-1-4-18(5-2-15)35(25,32)33/h1-6,13,16H,7-12,14H2,(H,26,30)(H2,25,32,33)
    Show/Hide
InChIKey
LCKHUMUNFDIGDU-UHFFFAOYSA-N
Physicochemical Property
logP
1.9613
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
131.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 44271231
ChEMBL ID
CHEMBL17513
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: PT01795, Neuropeptide Y receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 6.1 nM
   TI
   LI
   LO
   TS
2
IC50 = 9 nM
   TI
   LI
   LO
   TS