General Information of the Compound
Compound ID
CP0495722
Compound Name
5-ethyl-2-methoxy-3-(4-methylpiperazin-1-yl)-11-oxo-6H-indolo[2,3-b]quinoline-8-carbonitrile
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Structure
Formula
C24H25N5O2
Molecular Weight
415.497
Canonical SMILES
CCn1c2[nH]c3cc(ccc3c2c(=O)c2cc(OC)c(cc12)N1CCN(C)CC1)C#N
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InChI
InChI=1S/C24H25N5O2/c1-4-29-19-13-20(28-9-7-27(2)8-10-28)21(31-3)12-17(19)23(30)22-16-6-5-15(14-25)11-18(16)26-24(22)29/h5-6,11-13,26H,4,7-10H2,1-3H3
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InChIKey
QMILYSISXZOKRR-UHFFFAOYSA-N
Physicochemical Property
logP
3.28798
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
77.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 118342537
ChEMBL ID
CHEMBL4789803
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: PT01203, ALK tyrosine kinase receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 20.6 nM
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