General Information of the Compound
Compound ID
CP0349445
Compound Name
9-methoxy-3-methyl-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
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Structure
Formula
C17H14N2O3S
Molecular Weight
326.377
Canonical SMILES
COc1ccc2c(c1)-c1ccc3ccc(C)nc3c1NS2(=O)=O
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InChI
InChI=1S/C17H14N2O3S/c1-10-3-4-11-5-7-13-14-9-12(22-2)6-8-15(14)23(20,21)19-17(13)16(11)18-10/h3-9,19H,1-2H3
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InChIKey
CJMJVNINRKQIFC-UHFFFAOYSA-N
Physicochemical Property
logP
3.33302
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
68.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 16759927
ChEMBL ID
CHEMBL273147
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: PT05222, NF-kappa-B inhibitor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000106 OCI-Ly3 Homo sapiens (Human)  2
1
EC50 = 3400 nM
   TI
   LI
   LO
   TS
2
EC50 = 3700 nM
   TI
   LI
   LO
   TS