General Information of the Compound
Compound ID
CP0073693
Compound Name
4-(4-chlorophenyl)-1,2-oxazol-5-amine
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Structure
Formula
C9H7ClN2O
Molecular Weight
194.621
Canonical SMILES
Nc1oncc1-c1ccc(Cl)cc1
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InChI
InChI=1S/C9H7ClN2O/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,11H2
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InChIKey
GWZGFUKSSKIWAP-UHFFFAOYSA-N
CAS
64047-49-0
Physicochemical Property
logP
2.5772
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
52.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 46702
ChEMBL ID
CHEMBL4160126
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: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000518 SW48 Homo sapiens (Human)  1
1
EC50 = 950 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 830 nM
2 IC50 = 4210 nM