General Information of the Compound
Compound ID
CP0410144
Compound Name
methyl (E)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoate
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Structure
Formula
C12H11NO4
Molecular Weight
233.223
Canonical SMILES
COC(=O)C(=C\c1cccc(OC)c1O)\C#N
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InChI
InChI=1S/C12H11NO4/c1-16-10-5-3-4-8(11(10)14)6-9(7-13)12(15)17-2/h3-6,14H,1-2H3/b9-6+
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InChIKey
MUFYUHRQYLPKRH-RMKNXTFCSA-N
Physicochemical Property
logP
1.48078
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
79.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
17

"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: 6032251
SID: 152230910
ChEMBL ID
CHEMBL2042091
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2511.89 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 316.23 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1000 nM
   TI
   LI
   LO
   TS