General Information of the Compound
Compound ID
CP0524370
Compound Name
12,13-(2-hydroxy-butan-1,4-yl)-12,13-dihydro-5,7-dioxo-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
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Structure
Formula
C24H17N3O3
Molecular Weight
395.418
Canonical SMILES
OC1CCn2c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n(C1)c4c23
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InChI
InChI=1S/C24H17N3O3/c28-12-9-10-26-15-7-3-1-5-13(15)17-19-20(24(30)25-23(19)29)18-14-6-2-4-8-16(14)27(11-12)22(18)21(17)26/h1-8,12,28H,9-11H2,(H,25,29,30)
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InChIKey
JVKKDZFPMOKGLY-UHFFFAOYSA-N
Physicochemical Property
logP
3.5506
Rotatable Bonds
0
Heavy Atom Count
30
Polar Areas
76.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 25069976
SID: 56408213
ChEMBL ID
CHEMBL562934
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: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 5670 nM
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