General Information of the Compound
Compound ID
CP0204724
Compound Name
N-[2-[(4-ethoxy-2,5-dimethylphenyl)methylamino]-1-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
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Structure
Formula
C24H29N3O3
Molecular Weight
407.514
Canonical SMILES
CCOc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
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InChI
InChI=1S/C24H29N3O3/c1-5-29-23-12-16(2)20(11-17(23)3)14-25-15-22(19-9-7-6-8-10-19)26-24(28)21-13-18(4)30-27-21/h6-13,22,25H,5,14-15H2,1-4H3,(H,26,28)
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InChIKey
QNCJRHLHDZRTPZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.25946
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
76.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 127046212
ChEMBL ID
CHEMBL3799085
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: PT03114, Sphingosine-1-phosphate lyase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000198 HEK293-H Homo sapiens (Human)  1
1
IC50 = 930 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 260 nM