General Information of the Compound
Compound ID
CP0375855
Compound Name
1-[[(2S)-morpholin-2-yl]methyl]-3-phenyl-2lambda6,1,3-benzothiadiazole 2,2-dioxide
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Structure
Formula
C17H19N3O3S
Molecular Weight
345.424
Canonical SMILES
O=S1(=O)N(C[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1
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InChI
InChI=1S/C17H19N3O3S/c21-24(22)19(13-15-12-18-10-11-23-15)16-8-4-5-9-17(16)20(24)14-6-2-1-3-7-14/h1-9,15,18H,10-13H2/t15-/m0/s1
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InChIKey
HTXNJLFLQDPRHG-HNNXBMFYSA-N
Physicochemical Property
logP
1.8779
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 54757020
SID: 131483633
ChEMBL ID
CHEMBL1830882
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 792 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000882 MDCK-Net6 Canis lupus familiaris (Dog)  1
1
IC50 = 199 nM
   TI
   LI
   LO
   TS