CCT365623   

GtoPdb Ligand ID: 10485

Synonyms: compound 9f [PMID: 31070916]
Compound class: Synthetic organic
Comment: CCT365623 is an experimental aminomethylenethiophene type dual LOX/LOXL2 inhibitor. Orally administered CCT365623 mediates anti-tumour and anti-metastatic effects in vivo [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 139.3
Molecular weight 407.03
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCc1ccc(s1)S(=O)(=O)c1cc(cc(c1)S(=O)(=O)C)c1ccccc1
Isomeric SMILES NCc1ccc(s1)S(=O)(=O)c1cc(cc(c1)S(=O)(=O)C)c1ccccc1
InChI InChI=1S/C18H17NO4S3/c1-25(20,21)16-9-14(13-5-3-2-4-6-13)10-17(11-16)26(22,23)18-8-7-15(12-19)24-18/h2-11H,12,19H2,1H3
InChI Key ADIBEGOVRYXDOX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
Synonyms
compound 9f [PMID: 31070916]
Database Links
GtoPdb PubChem SID 385612244
PubChem CID 130345035
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