General Information of the Compound
Compound ID
CP0562029
Compound Name
N-methyl-1-[5-(3-methylsulfonyl-5-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
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Structure
Formula
C18H18N2O4S3
Molecular Weight
422.553
Canonical SMILES
CNCc1ncc(s1)S(=O)(=O)c1cc(cc(c1)S(C)(=O)=O)-c1ccccc1
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InChI
InChI=1S/C18H18N2O4S3/c1-19-11-17-20-12-18(25-17)27(23,24)16-9-14(13-6-4-3-5-7-13)8-15(10-16)26(2,21)22/h3-10,12,19H,11H2,1-2H3
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InChIKey
ZIBHPBKHVZXISF-UHFFFAOYSA-N
Physicochemical Property
logP
2.7658
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
93.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 155527837
ChEMBL ID
CHEMBL4460658
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: PT04868, Lysyl oxidase homolog 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000265 NS0 Mus musculus (Mouse)  1
1
IC50 = 68260 nM
   TI
   LI
   LO
   TS