General Information of the Compound
Compound ID
CP0094036
Compound Name
6-(2-phenyl-2H-imidazo[2,1-b][1,3,4]thiadiazin-3-yl)-4H-1,4-benzoxazin-3-one
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Structure
Formula
C19H14N4O2S
Molecular Weight
362.414
Canonical SMILES
O=C1COc2ccc(cc2N1)C1=Nn2ccnc2SC1c1ccccc1
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InChI
InChI=1S/C19H14N4O2S/c24-16-11-25-15-7-6-13(10-14(15)21-16)17-18(12-4-2-1-3-5-12)26-19-20-8-9-23(19)22-17/h1-10,18H,11H2,(H,21,24)
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InChIKey
LPNILISJTWTRLC-UHFFFAOYSA-N
Physicochemical Property
logP
3.3134
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
68.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 56925477
SID: 135607681
ChEMBL ID
CHEMBL1928877
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 = 36 nM
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