LLL12   Click here for help

GtoPdb Ligand ID: 12267

Synonyms: LLL-12
Compound class: Synthetic organic
Comment: LLL12 is a STAT3 transcription factor inhibitor [2]. It binds to the TF's SH2 domain and prevents its dimerisation and activation. LLL12 has antiproliferative/cytotoxic effects against cancer cells lines in vitro, and anti-tumour activity in in vivo xenograft models.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 122.91
Molecular weight 303.02
XLogP 1.16
No. Lipinski's rules broken 0
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Canonical SMILES O=C1c2cccc(c2C(=O)c2c1c(ccc2)S(=O)(=O)N)O
Isomeric SMILES c1cc2c(c(c1)O)C(=O)c1c(C2=O)c(ccc1)S(=O)(=O)N
InChI InChI=1S/C14H9NO5S/c15-21(19,20)10-6-2-4-8-12(10)14(18)7-3-1-5-9(16)11(7)13(8)17/h1-6,16H,(H2,15,19,20)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Database Links Click here for help
BindingDB Ligand 420304
CAS Registry No. 1260247-42-4 (source: PubChem)
ChEMBL Ligand CHEMBL2380760
GtoPdb PubChem SID 473153855
PubChem CID 46911017
Search Google for chemical match using the InChIKey CQBHSRLUQDYPBU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CQBHSRLUQDYPBU
UniChem Compound Search for chemical match using the InChIKey CQBHSRLUQDYPBU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CQBHSRLUQDYPBU-UHFFFAOYSA-N