General Information of the Compound
Compound ID
CP0436036
Compound Name
N'-(3-bromo-4-fluorophenyl)-4-[2-(4,5-dihydro-1,2-oxazol-3-yloxy)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
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Structure
Formula
C14H14BrFN6O4
Molecular Weight
429.206
Canonical SMILES
O\N=C(/Nc1ccc(F)c(Br)c1)c1nonc1NCCOC1=NOCC1
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InChI
InChI=1S/C14H14BrFN6O4/c15-9-7-8(1-2-10(9)16)18-14(19-23)12-13(22-26-21-12)17-4-6-24-11-3-5-25-20-11/h1-2,7,23H,3-6H2,(H,17,22)(H,18,19)
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InChIKey
OQLCWUGEPYQKME-UHFFFAOYSA-N
Physicochemical Property
logP
2.3814
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
126.39
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
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).

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PubChem ID
CID: 155551633
ChEMBL ID
CHEMBL4542118
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 = 73.2 nM
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