General Information of the Compound
Compound ID
CP0280791
Compound Name
1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
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Structure
Formula
C25H14ClFN4O
Molecular Weight
440.865
Canonical SMILES
Fc1ccc(cc1Cl)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2[nH]ccc2c1
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InChI
InChI=1S/C25H14ClFN4O/c26-20-11-18(3-4-21(20)27)31-23(32)6-2-16-12-29-22-5-1-14(10-19(22)24(16)31)17-9-15-7-8-28-25(15)30-13-17/h1-13H,(H,28,30)
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InChIKey
JFVAUGIKDLXENP-UHFFFAOYSA-N
Physicochemical Property
logP
5.8747
Rotatable Bonds
2
Heavy Atom Count
32
Polar Areas
63.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 51351031
SID: 121269077
ChEMBL ID
CHEMBL1765707
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: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3 Homo sapiens (Human)  1
1
EC50 = 750 nM
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