General Information of the Compound
Compound ID
CP0525162
Compound Name
4-tert-butyl-N-(naphthalen-1-yl)oxazol-2-amine
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Synonyms
4-tert-butyl-N-(naphthalen-1-yl)oxazol-2-amine
CHEMBL206878
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Structure
Formula
C17H18N2O
Molecular Weight
266.344
Canonical SMILES
CC(C)(C)c1coc(Nc2cccc3ccccc23)n1
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InChI
InChI=1S/C17H18N2O/c1-17(2,3)15-11-20-16(19-15)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H,18,19)
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InChIKey
RDWFLGKWZJPVFQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.8689
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
38.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 44411037
ChEMBL ID
CHEMBL206878
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: PT01508, C-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
IC50 = 80 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-tert-butyl-N-(naphthalen-1-yl)oxazol-2-amine )
Drug Name 4-tert-butyl-N-(naphthalen-1-yl)oxazol-2-amine
Target(s)
C-C chemokine receptor type 4 (CCR4)
Inhibitor