General Information of the Compound
Compound ID
CP0439012
Compound Name
4-fluoro-N-(7-(N-isopropylacetamido)-4-methoxybenzo[d]thiazol-2-yl)benzamide
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Structure
Formula
C20H20FN3O3S
Molecular Weight
401.463
Canonical SMILES
COc1ccc(N(C(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
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InChI
InChI=1S/C20H20FN3O3S/c1-11(2)24(12(3)25)15-9-10-16(27-4)17-18(15)28-20(22-17)23-19(26)13-5-7-14(21)8-6-13/h5-11H,1-4H3,(H,22,23,26)
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InChIKey
UEODHLNAHRLVRV-UHFFFAOYSA-N
Physicochemical Property
logP
4.4576
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
71.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 49797856
ChEMBL ID
CHEMBL1172270
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 19 nM
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