ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1334692
CHEMBL1334692
Compound Name LONAZOLAC
ChEMBL Synonyms Lonazolac Calcium | LONAZOLAC
Max Phase 0
Trade Names
Molecular Formula C17H13ClN2O2

Additional synonyms for CHEMBL1334692 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1cn(nc1c2ccc(Cl)cc2)c3ccccc3
Standard InChI InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22 ...
Download InChI
Standard InChI Key XVUQHFRQHBLHQD-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1334692

Molecule Features

CHEMBL1334692 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Rheumatic DiseasesD012216EFO:0005755rheumatic disease0ATC

Clinical Data

ClinicalTrials.gov LONAZOLAC
The Cochrane Collaboration LONAZOLAC

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1334692. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.392
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.344

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.799
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.332
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.298

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
312.8 312.0666 3.82 4 55.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.04 - 3.86 .68 3 22 0.8

Structural Alerts

There are no structural alerts for CHEMBL1334692

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AB - Acetic acid derivatives and related substances
M01AB09 - lonazolac

ChemSpider ChemSpider:XVUQHFRQHBLHQD-UHFFFAOYSA-N
PubChem SID: 144205365 SID: 170466434 SID: 24834413 SID: 29216121

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1334692



ACToR 53808-88-1 79906-71-1
Brenda 106483
ChEBI 76164
DrugCentral 1597
eMolecules 2868037
EPA CompTox Dashboard DTXSID4046151
FDA SRS 13097143QI
IBM Patent System 77CA73610EF81E9E693D7837545381A7
Mcule MCULE-3249006282
MolPort MolPort-002-469-527
Nikkaji J10.864B
PubChem 68706
PubChem: Thomson Pharma 15346606
SureChEMBL SCHEMBL25221
ZINC ZINC000000001631

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XVUQHFRQHBLHQD-UHFFFAOYSA-N spacer
spacer