General Information of the Compound
Compound ID
CP0376942
Compound Name
4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
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Structure
Formula
C9H7BrFN5O2
Molecular Weight
316.09
Canonical SMILES
Nc1nonc1C(NO)=Nc1ccc(F)c(Br)c1
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InChI
InChI=1S/C9H7BrFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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InChIKey
ORHZJUSHZUCMKR-UHFFFAOYSA-N
Physicochemical Property
logP
1.6105
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
109.56
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
18

"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: 135741412
SID: 99231869
ChEMBL ID
CHEMBL565923
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)  2
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
2
IC50 = 12 nM
   TI
   LI
   LO
   TS