General Information of the Compound
Compound ID
CP0268311
Compound Name
6-(7-methyl-7-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one
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Structure
Formula
C19H15N5O2S
Molecular Weight
377.429
Canonical SMILES
CC1(Sc2nncn2N=C1c1ccc2OCC(=O)Nc2c1)c1ccccc1
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InChI
InChI=1S/C19H15N5O2S/c1-19(13-5-3-2-4-6-13)17(23-24-11-20-22-18(24)27-19)12-7-8-15-14(9-12)21-16(25)10-26-15/h2-9,11H,10H2,1H3,(H,21,25)
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InChIKey
KPJQPEQKKOQWEV-UHFFFAOYSA-N
Physicochemical Property
logP
2.8825
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
81.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 56925668
SID: 135607910
ChEMBL ID
CHEMBL1928873
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: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS