General Information of the Compound
Compound ID
CP0488664
Compound Name
N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide
    Show/Hide
Structure
Formula
C19H15ClF3N3O3
Molecular Weight
425.794
Canonical SMILES
CCn1nc(CC(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)c2ccccc2c1=O
    Show/Hide
InChI
InChI=1S/C19H15ClF3N3O3/c1-2-26-18(28)13-6-4-3-5-12(13)15(25-26)10-17(27)24-11-7-8-16(14(20)9-11)29-19(21,22)23/h3-9H,2,10H2,1H3,(H,24,27)
    Show/Hide
InChIKey
LZDULENBVZJPOB-UHFFFAOYSA-N
Physicochemical Property
logP
4.1496
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
73.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 166628099
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: PT01837, Sphingosine 1-phosphate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 199 nM
   TI
   LI
   LO
   TS
2
IC50 = 473 nM
   TI
   LI
   LO
   TS