General Information of the Compound
Compound ID
CP0222140
Compound Name
4-Amino-N-(3-chlorophenyl)-1,2,5-oxadiazole-3-carboximidamide
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Structure
Formula
C9H8ClN5O
Molecular Weight
237.65
Canonical SMILES
NC(=Nc1cccc(Cl)c1)c1nonc1N
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InChI
InChI=1S/C9H8ClN5O/c10-5-2-1-3-6(4-5)13-8(11)7-9(12)15-16-14-7/h1-4H,(H2,11,13)(H2,12,15)
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InChIKey
ARPQKQSPFIFUCC-UHFFFAOYSA-N
Physicochemical Property
logP
1.3422
Rotatable Bonds
2
Heavy Atom Count
16
Polar Areas
103.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
16

"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: 44597274
SID: 87329665
ChEMBL ID
CHEMBL584992
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 > 2000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1400 nM