General Information of the Compound
Compound ID
CP0402324
Compound Name
N-[[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]-3-methoxyaniline
    Show/Hide
Structure
Formula
C18H16BrN5OS
Molecular Weight
430.331
Canonical SMILES
COc1cccc(NCc2nnc3SCC(=Nn23)c2ccc(Br)cc2)c1
    Show/Hide
InChI
InChI=1S/C18H16BrN5OS/c1-25-15-4-2-3-14(9-15)20-10-17-21-22-18-24(17)23-16(11-26-18)12-5-7-13(19)8-6-12/h2-9,20H,10-11H2,1H3
    Show/Hide
InChIKey
WXGHBBWBZNSCQQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0194
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
64.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
26

"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: 16069933
ChEMBL ID
CHEMBL4453712
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 = 20600 nM
   TI
   LI
   LO
   TS