General Information of the Compound
Compound ID
CP0228253
Compound Name
2-(6-Amino-benzothiazol-2-ylsulfanyl)-N-[1-(3,4-dichloro-benzyl)-piperidin-4-yl]-acetamide
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Synonyms
Banyu Compound 1b
2-(6-Amino-benzothiazol-2-ylsulfanyl)-N-[1-(3,4-dichloro-benzyl)-piperidin-4-yl]-acetamide
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamid
290363-23-4
BDBM50099482
Banyu Compound 1b
CHEMBL20921
GTPL795
GTPL796
N-[1-(3,4-Dichlorobenzyl)-4-piperidinyl](6-amino-2-benzothiazolylthio)acetamide
SCHEMBL5489840
[3H]banyu (I)
banyu (I)
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Structure
Formula
C21H22Cl2N4OS2
Molecular Weight
481.474
Canonical SMILES
Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
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InChI
InChI=1S/C21H22Cl2N4OS2/c22-16-3-1-13(9-17(16)23)11-27-7-5-15(6-8-27)25-20(28)12-29-21-26-18-4-2-14(24)10-19(18)30-21/h1-4,9-10,15H,5-8,11-12,24H2,(H,25,28)
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InChIKey
QOHFBKIKGAINLL-UHFFFAOYSA-N
Physicochemical Property
logP
5.0582
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
71.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 9913085
SID: 14883499
ChEMBL ID
CHEMBL20921
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: PT01070, C-C chemokine receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01215, C-C chemokine receptor type 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.3 nM
Clinical Information about the Compound
Drug 1 ( banyu (I) )
Drug Name banyu (I)
Target(s)
CCR3 messenger RNA (CCR3 mRNA)
 Target Info 
Antagonist