General Information of the Compound
Compound ID
CP0507678
Compound Name
6-chloro-4-((5-(4-chlorophenethyl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
    Show/Hide
Structure
Formula
C22H22Cl2N4O2
Molecular Weight
445.35
Canonical SMILES
CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc12
    Show/Hide
InChI
InChI=1S/C22H22Cl2N4O2/c1-2-11-27-20(10-5-15-3-6-16(23)7-4-15)25-26-21(27)13-28-18-12-17(24)8-9-19(18)30-14-22(28)29/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3
    Show/Hide
InChIKey
WMHXYWHSCSCKAI-UHFFFAOYSA-N
Physicochemical Property
logP
4.7057
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
60.25
Hydrogen Bond Donor Count
0
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 54580976
ChEMBL ID
CHEMBL1762498
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: PT03804, Sodium/glucose cotransporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 13600 nM
   TI
   LI
   LO
   TS
Protein ID: PT02415, Sodium/glucose cotransporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS