General Information of the Compound
Compound ID
CP0468916
Compound Name
2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)acetamide
    Show/Hide
Structure
Formula
C23H21N3O5S
Molecular Weight
451.504
Canonical SMILES
COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1
    Show/Hide
InChI
InChI=1S/C23H21N3O5S/c1-29-16-7-5-15(6-8-16)25-20(27)11-26-13-24-22-21(23(26)28)17(12-32-22)14-4-9-18(30-2)19(10-14)31-3/h4-10,12-13H,11H2,1-3H3,(H,25,27)
    Show/Hide
InChIKey
BNFJYJSFDIKYLC-UHFFFAOYSA-N
Physicochemical Property
logP
3.7895
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
91.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 993112
ChEMBL ID
CHEMBL4583981
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 = 5600 nM
   TI
   LI
   LO
   TS