General Information of the Compound
Compound ID
CP0174384
Compound Name
N-[[2-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]pyridin-4-yl]methyl]acetamide
    Show/Hide
Structure
Formula
C21H20ClN5O4S2
Molecular Weight
506.009
Canonical SMILES
COc1cccc2n(Cc3cc(CNC(C)=O)ccn3)nc(NS(=O)(=O)c3ccc(Cl)s3)c12
    Show/Hide
InChI
InChI=1S/C21H20ClN5O4S2/c1-13(28)24-11-14-8-9-23-15(10-14)12-27-16-4-3-5-17(31-2)20(16)21(25-27)26-33(29,30)19-7-6-18(22)32-19/h3-10H,11-12H2,1-2H3,(H,24,28)(H,25,26)
    Show/Hide
InChIKey
YKRHDRCYNRNRRR-UHFFFAOYSA-N
Physicochemical Property
logP
3.64
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
115.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
33

"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: 71584535
SID: 163636681
ChEMBL ID
CHEMBL2326627
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: PT01508, C-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 158.49 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd > 10000 nM