General Information of the Compound
Compound ID
CP0202113
Compound Name
6-[(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-3,4-dihydro-1H-quinolin-2-one
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Formula
C16H16N4O2
Molecular Weight
296.33
Canonical SMILES
Cc1cc(\N=N\c2ccc3NC(=O)CCc3c2)c(N)cc1O
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InChI
InChI=1S/C16H16N4O2/c1-9-6-14(12(17)8-15(9)21)20-19-11-3-4-13-10(7-11)2-5-16(22)18-13/h3-4,6-8,21H,2,5,17H2,1H3,(H,18,22)/b20-19+
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InChIKey
ANMQADUROYWADA-FMQUCBEESA-N
Physicochemical Property
logP
3.58292
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
100.07
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
22

"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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ChEMBL ID
CHEMBL4176038
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
CL000997 SAE Squalus acanthias (Spiny dogfish)  4
1
IC50 = 490 nM
   TI
   LI
   LO
   TS
2
IC50 = 510 nM
   TI
   LI
   LO
   TS
3
IC50 = 530 nM
   TI
   LI
   LO
   TS
4
IC50 = 580 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 27 nM
2 IC50 = 32 nM