General Information of the Compound
Compound ID
CP0555049
Compound Name
2-(2,5-difluorophenyl)-1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]ethanone
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Structure
Formula
C26H22F2N4O3
Molecular Weight
476.483
Canonical SMILES
COc1cc2ncnc(Nc3ccc4N(CCc4c3)C(=O)Cc3cc(F)ccc3F)c2cc1OC
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InChI
InChI=1S/C26H22F2N4O3/c1-34-23-12-19-21(13-24(23)35-2)29-14-30-26(19)31-18-4-6-22-15(10-18)7-8-32(22)25(33)11-16-9-17(27)3-5-20(16)28/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H,29,30,31)
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InChIKey
IONZSURPPXELNI-UHFFFAOYSA-N
Physicochemical Property
logP
4.8006
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
76.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 117636472
ChEMBL ID
CHEMBL3355039
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: PT02815, Eukaryotic translation initiation factor 2-alpha kinase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 50.12 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.3981 nM