General Information of the Compound
Compound ID
CP0376941
Compound Name
4-Amino-N'-hydroxy-N-(3-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
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Structure
Formula
C10H11N5O2
Molecular Weight
233.231
Canonical SMILES
Cc1cccc(c1)N=C(NO)c1nonc1N
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InChI
InChI=1S/C10H11N5O2/c1-6-3-2-4-7(5-6)12-10(13-16)8-9(11)15-17-14-8/h2-5,16H,1H3,(H2,11,15)(H,12,13)
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InChIKey
AWLNUYVOVDYODL-UHFFFAOYSA-N
Physicochemical Property
logP
1.01732
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
109.56
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
17

"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: 3529520
SID: 17430774
ChEMBL ID
CHEMBL565489
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 = 120 nM
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