General Information of the Compound
Compound ID
CP0447323
Compound Name
2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
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Structure
Formula
C10H8BrNO2S2
Molecular Weight
318.217
Canonical SMILES
CC(Sc1nc2cc(Br)ccc2s1)C(O)=O
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InChI
InChI=1S/C10H8BrNO2S2/c1-5(9(13)14)15-10-12-7-4-6(11)2-3-8(7)16-10/h2-5H,1H3,(H,13,14)
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InChIKey
LSRDDWYDZCDJOD-UHFFFAOYSA-N
Physicochemical Property
logP
3.624
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
50.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
16

"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: 44478373
SID: 85759375
ChEMBL ID
CHEMBL566082
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: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 9300 nM
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