General Information of the Compound
Compound ID
CP0140507
Compound Name
N-[1-(4-fluorophenyl)-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
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Structure
Formula
C23H26FN3O3
Molecular Weight
411.477
Canonical SMILES
COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(F)cc2)cc1C
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InChI
InChI=1S/C23H26FN3O3/c1-14-10-22(29-4)15(2)9-18(14)12-25-13-21(17-5-7-19(24)8-6-17)26-23(28)20-11-16(3)30-27-20/h5-11,21,25H,12-13H2,1-4H3,(H,26,28)
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InChIKey
GUUSHOABIYMOKQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.00846
Rotatable Bonds
8
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: 127047998
ChEMBL ID
CHEMBL3797779
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 = 7200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 720 nM