General Information of the Compound
Compound ID
CP0968314
Compound Name
7-hydroxy-2-methyl-3-(4-methylthiazol-2-yl)-4H-chromen-4-one
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Structure
Formula
C14H11NO3S
Molecular Weight
273.313
Canonical SMILES
Cc1csc(-c2c(C)oc3cc(O)ccc3c2=O)n1
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InChI
InChI=1S/C14H11NO3S/c1-7-6-19-14(15-7)12-8(2)18-11-5-9(16)3-4-10(11)13(12)17/h3-6,16H,1-2H3
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InChIKey
ASMQLOHYQFPHKH-UHFFFAOYSA-N
Physicochemical Property
logP
3.23894
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
63.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
19

"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: 5399634
ChEMBL ID
CHEMBL3133074
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7943.28 nM
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