General Information of the Compound
Compound ID
CP0547307
Compound Name
N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
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Structure
Formula
C14H11N3O2S
Molecular Weight
285.328
Canonical SMILES
COc1ccc2nc(NC(=O)c3cccnc3)sc2c1
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InChI
InChI=1S/C14H11N3O2S/c1-19-10-4-5-11-12(7-10)20-14(16-11)17-13(18)9-3-2-6-15-8-9/h2-8H,1H3,(H,16,17,18)
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InChIKey
RCFIAUNRSNNZEN-UHFFFAOYSA-N
Physicochemical Property
logP
2.9522
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
64.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 746693
ChEMBL ID
CHEMBL4636108
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: PT01587, Stearoyl-CoA desaturase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000401 NCI-H2122 Homo sapiens (Human)  1
1
IC50 = 1100 nM
   TI
   LI
   LO
   TS
CL000962 NCI-H2009 Homo sapiens (Human)  1
1
IC50 = 37000 nM
   TI
   LI
   LO
   TS