General Information of the Compound
Compound ID
CP0262602
Compound Name
N'-(3-bromo-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
    Show/Hide
Structure
Formula
C14H16BrFN6O4S
Molecular Weight
463.289
Canonical SMILES
O\N=C(/Nc1ccc(F)c(Br)c1)c1nonc1NCCN1CCCS1(=O)=O
    Show/Hide
InChI
InChI=1S/C14H16BrFN6O4S/c15-10-8-9(2-3-11(10)16)18-14(19-23)12-13(21-26-20-12)17-4-6-22-5-1-7-27(22,24)25/h2-3,8,23H,1,4-7H2,(H,17,21)(H,18,19)
    Show/Hide
InChIKey
OTANMLXYJSHLHY-UHFFFAOYSA-N
Physicochemical Property
logP
1.6665
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
132.95
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 155522016
ChEMBL ID
CHEMBL4451860
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 21.4 nM
   TI
   LI
   LO
   TS