General Information of the Compound
Compound ID
CP0003133
Compound Name
5-Methyl-3-phenyl-isoxazole-4-carboxylic acid (4-diethylamino-phenyl)-amide
    Show/Hide
Structure
Formula
C21H23N3O2
Molecular Weight
349.434
Canonical SMILES
CCN(CC)c1ccc(NC(=O)c2c(C)onc2-c2ccccc2)cc1
    Show/Hide
InChI
InChI=1S/C21H23N3O2/c1-4-24(5-2)18-13-11-17(12-14-18)22-21(25)19-15(3)26-23-20(19)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3,(H,22,25)
    Show/Hide
InChIKey
UDDOZWWBHVIGDS-UHFFFAOYSA-N
Physicochemical Property
logP
4.74852
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
58.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 753168
ChEMBL ID
CHEMBL361366
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: PT01155, Growth hormone secretagogue receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 7600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8200 nM