General Information of the Compound
Compound ID
CP0574502
Compound Name
2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
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Formula
C19H16BrN5O2
Molecular Weight
426.274
Canonical SMILES
Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12
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InChI
InChI=1S/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)23-11-5-3-4-10(20)14(11)24-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
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InChIKey
KZBOZXNEKFYHQT-UHFFFAOYSA-N
Physicochemical Property
logP
3.33974
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
120.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
27

"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
CHEMBL5181222
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 9 nM
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