General Information of the Compound
Compound ID
CP0532067
Compound Name
4-benzoyl-N-(5-bromo-6-methoxy-1,3-benzothiazol-2-yl)benzamide
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Structure
Formula
C22H15BrN2O3S
Molecular Weight
467.344
Canonical SMILES
COc1cc2sc(NC(=O)c3ccc(cc3)C(=O)c3ccccc3)nc2cc1Br
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InChI
InChI=1S/C22H15BrN2O3S/c1-28-18-12-19-17(11-16(18)23)24-22(29-19)25-21(27)15-9-7-14(8-10-15)20(26)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25,27)
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InChIKey
DWXRGOPEKBFEDL-UHFFFAOYSA-N
Physicochemical Property
logP
5.5507
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
68.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

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PubChem ID
CID: 117948141
ChEMBL ID
CHEMBL4646942
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: PT01587, Stearoyl-CoA desaturase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000401 NCI-H2122 Homo sapiens (Human)  1
1
IC50 = 610 nM
   TI
   LI
   LO
   TS
CL000962 NCI-H2009 Homo sapiens (Human)  1
1
IC50 = 6900 nM
   TI
   LI
   LO
   TS