LIT-927   

GtoPdb Ligand ID: 10075

Synonyms: compound 57 [PMID: 30106292]
Compound class: Synthetic organic
Comment: LIT-927 is a small molecule that binds to and neutralises the chemokine CXCL12 [1]. It has been termed a 'neutraligand'. LIT-927 was developed as an alternative strategy to inhibitors for CXCL12's cognate receptors CXCR4 or CXCR7, as a potential anti-inflammatory agent.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 75.21
Molecular weight 328.06
XLogP 4.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1O)c1[nH]c(=O)nc(c1)c1ccc(cc1)Cl
Isomeric SMILES COc1cc(ccc1O)c1[nH]c(=O)nc(c1)c1ccc(cc1)Cl
InChI InChI=1S/C17H13ClN2O3/c1-23-16-8-11(4-7-15(16)21)14-9-13(19-17(22)20-14)10-2-5-12(18)6-3-10/h2-9,21H,1H3,(H,19,20,22)
InChI Key BYYRNPIGDRRGLJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(4-Chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-2(1H)-one
Synonyms
compound 57 [PMID: 30106292]
Database Links
GtoPdb PubChem SID 375973262
Search Google for chemical match using the InChIKey BYYRNPIGDRRGLJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BYYRNPIGDRRGLJ
Search UniChem for chemical match using the InChIKey BYYRNPIGDRRGLJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BYYRNPIGDRRGLJ