General Information of the Compound
Compound ID
CP0456340
Compound Name
6-chloro-4-((5-(4-chlorophenethyl)-4-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
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Structure
Formula
C22H20Cl2N4O2
Molecular Weight
443.334
Canonical SMILES
Clc1ccc(CCc2nnc(CN3C(=O)COc4ccc(Cl)cc34)n2C2CC2)cc1
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InChI
InChI=1S/C22H20Cl2N4O2/c23-15-4-1-14(2-5-15)3-10-20-25-26-21(28(20)17-7-8-17)12-27-18-11-16(24)6-9-19(18)30-13-22(27)29/h1-2,4-6,9,11,17H,3,7-8,10,12-13H2
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InChIKey
PUVUQMBSXQATIU-UHFFFAOYSA-N
Physicochemical Property
logP
4.6306
Rotatable Bonds
6
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).

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PubChem ID
CID: 54582021
ChEMBL ID
CHEMBL1762503
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 = 25000 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 = 1580 nM
   TI
   LI
   LO
   TS