General Information of the Compound
Compound ID
CP0869381
Compound Name
1-Methyl-1,4-dihydro-2H-3-thia-2,4,5-triaza-phenanthrene 3,3-dioxide
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Structure
Formula
C11H11N3O2S
Molecular Weight
249.295
Canonical SMILES
CC1NS(=O)(=O)Nc2c1ccc1cccnc21
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InChI
InChI=1S/C11H11N3O2S/c1-7-9-5-4-8-3-2-6-12-10(8)11(9)14-17(15,16)13-7/h2-7,13-14H,1H3
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InChIKey
CJQIKWCRRGQFHT-UHFFFAOYSA-N
Physicochemical Property
logP
1.5557
Rotatable Bonds
0
Heavy Atom Count
17
Polar Areas
71.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 68183298
ChEMBL ID
CHEMBL3923103
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: PT06104, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 25000 nM
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