General Information of the Compound
Compound ID
CP0494505
Compound Name
6-(5-amino-2-phenoxyphenyl)-5-methoxy-2-methylpyridazin-3-one
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Structure
Formula
C18H17N3O3
Molecular Weight
323.352
Canonical SMILES
COc1cc(=O)n(C)nc1-c1cc(N)ccc1Oc1ccccc1
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InChI
InChI=1S/C18H17N3O3/c1-21-17(22)11-16(23-2)18(20-21)14-10-12(19)8-9-15(14)24-13-6-4-3-5-7-13/h3-11H,19H2,1-2H3
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InChIKey
VEWIPHZDHIEXIH-UHFFFAOYSA-N
Physicochemical Property
logP
2.8304
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
79.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 90032394
ChEMBL ID
CHEMBL4064267
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: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 = 2900 nM
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   LI
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000183 MX-1 Homo sapiens (Human)  1
1
EC50 = 7200 nM
   TI
   LI
   LO
   TS