General Information of the Compound
Compound ID
CP0311125
Compound Name
9-methoxy-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
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Structure
Formula
C16H12N2O3S
Molecular Weight
312.35
Canonical SMILES
COc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
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InChI
InChI=1S/C16H12N2O3S/c1-21-11-5-7-14-13(9-11)12-6-4-10-3-2-8-17-15(10)16(12)18-22(14,19)20/h2-9,18H,1H3
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InChIKey
SLHPCVSVVGUJGP-UHFFFAOYSA-N
Physicochemical Property
logP
3.0246
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
68.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 16759954
ChEMBL ID
CHEMBL404128
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 = 1300 nM
   TI
   LI
   LO
   TS
2
EC50 = 1400 nM
   TI
   LI
   LO
   TS
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 = 1580 nM
   TI
   LI
   LO
   TS