General Information of the Compound
Compound ID
CP0579261
Compound Name
2-amino-1-(2,6-dichloro-3-hydroxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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Structure
Formula
C17H11Cl2N5O2
Molecular Weight
388.214
Canonical SMILES
NC(=O)c1c(N)n(-c2c(Cl)ccc(O)c2Cl)c2nc3ccccc3nc12
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InChI
InChI=1S/C17H11Cl2N5O2/c18-7-5-6-10(25)12(19)14(7)24-15(20)11(16(21)26)13-17(24)23-9-4-2-1-3-8(9)22-13/h1-6,25H,20H2,(H2,21,26)
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InChIKey
RHLCWIADKMKGBA-UHFFFAOYSA-N
Physicochemical Property
logP
3.2672
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
120.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 168273137
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 = 920 nM
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