General Information of the Compound
Compound ID
CP0359321
Compound Name
8-fluoro-6,12-dioxoindolo[2,1-b]quinazoline-2-carbaldehyde
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Structure
Formula
C16H7FN2O3
Molecular Weight
294.241
Canonical SMILES
Fc1ccc-2c(c1)C(=O)c1nc3ccc(C=O)cc3c(=O)n-21
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InChI
InChI=1S/C16H7FN2O3/c17-9-2-4-13-11(6-9)14(21)15-18-12-3-1-8(7-20)5-10(12)16(22)19(13)15/h1-7H
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InChIKey
NVTGCQBQEMBYCC-UHFFFAOYSA-N
Physicochemical Property
logP
1.8817
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
69.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 156016895
ChEMBL ID
CHEMBL4643029
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 460 nM