General Information of the Compound
Compound ID
CP0578803
Compound Name
1-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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Structure
Formula
C19H16N4O2
Molecular Weight
332.363
Canonical SMILES
Cc1ccc(O)c(C)c1-n1cc(C(N)=O)c2nc3ccccc3nc12
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InChI
InChI=1S/C19H16N4O2/c1-10-7-8-15(24)11(2)17(10)23-9-12(18(20)25)16-19(23)22-14-6-4-3-5-13(14)21-16/h3-9,24H,1-2H3,(H2,20,25)
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InChIKey
JTIHQVXMSNGWMZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.99504
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
94.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 168281351
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: PT01427, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000449 FU-OV-1 Homo sapiens (Human)  1
1
IC50 = 560 nM
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