General Information of the Compound
Compound ID
CP0116110
Compound Name
N-[2-(dimethylamino)ethyl]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxamide
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Structure
Formula
C20H18N4O3
Molecular Weight
362.389
Canonical SMILES
CN(C)CCNC(=O)c1c2c(C(=O)c3ncccc3C2=O)n2ccccc12
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InChI
InChI=1S/C20H18N4O3/c1-23(2)11-9-22-20(27)14-13-7-3-4-10-24(13)17-15(14)18(25)12-6-5-8-21-16(12)19(17)26/h3-8,10H,9,11H2,1-2H3,(H,22,27)
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InChIKey
SSCOOHUTISQYCI-UHFFFAOYSA-N
Physicochemical Property
logP
1.4011
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
83.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 25211983
SID: 57553550
ChEMBL ID
CHEMBL3612772
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 = 738 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 127 nM