compound 21b [PMID: 31430136]   

GtoPdb Ligand ID: 10486

Compound class: Synthetic organic
Comment: Compound 21b is an experimental, selective and irreversible inhibitor of LOXL2 that has an aminomethylenethiazole (AMTz) scaffold [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 127.49
Molecular weight 362.09
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCc1cc(cc(c1)S(=O)(=O)c1cnc(s1)CN)c1cnn(c1)C
Isomeric SMILES CCc1cc(cc(c1)S(=O)(=O)c1cnc(s1)CN)c1cnn(c1)C
InChI InChI=1S/C16H18N4O2S2/c1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16/h4-6,8-10H,3,7,17H2,1-2H3
InChI Key VIYHDQCOPYIJMF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[5-[3-ethyl-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
Database Links
GtoPdb PubChem SID 385612245
PubChem CID 130345110
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