PF-8380   Click here for help

GtoPdb Ligand ID: 9142

Synonyms: compound 21 [PMID: 26745766] | compound 4 [PMID: 23300119] | PF8380
PDB Ligand
Compound class: Synthetic organic
Comment: PF-8380 is reported as a novel autotaxin inhibitor [4] for use as a tool compound for investigating the in vivo role of autotaxin and LPA in inflammation and in cancer [2,4]. An ATX inhibitor compound named PF-8380 is claimed in patent WO2011151461 [1], but this has a different chemical structure from the entity we depict here and whch was disclosed in St-Coeur et al.'s primary publication [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 95.85
Molecular weight 477.09
XLogP 3.11
No. Lipinski's rules broken 0
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Canonical SMILES Clc1cc(COC(=O)N2CCN(CC2)CCC(=O)c2ccc3c(c2)oc(=O)[nH]3)cc(c1)Cl
Isomeric SMILES Clc1cc(COC(=O)N2CCN(CC2)CCC(=O)c2ccc3c(c2)oc(=O)[nH]3)cc(c1)Cl
InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 21 [PMID: 26745766] | compound 4 [PMID: 23300119] | PF8380
Database Links Click here for help
CAS Registry No. 1144035-53-9 (source: PubChem)
ChEMBL Ligand CHEMBL3186509
GtoPdb PubChem SID 315661227
PubChem CID 25265312
Search Google for chemical match using the InChIKey JMSUDQYHPSNBSN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JMSUDQYHPSNBSN
UniChem Compound Search for chemical match using the InChIKey JMSUDQYHPSNBSN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JMSUDQYHPSNBSN-UHFFFAOYSA-N

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PF 8380 (links to external site)
Cat. No. 4078