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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL98350
CHEMBL98350
Compound Name LY-294002
ChEMBL Synonyms LY-294002
Max Phase 0
Trade Names
Molecular Formula C19H17NO3

Additional synonyms for CHEMBL98350 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
Standard InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15 ...
Download InChI
Standard InChI Key CZQHHVNHHHRRDU-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL98350

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.3 307.1208 3.34 2 38.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .55 3.15 3.15 2 23 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL98350. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CZQHHVNHHHRRDU-UHFFFAOYSA-N
PubChem SID: 103905473 SID: 11111398 SID: 11113937 SID: 124880604 SID: 124880606 SID: 124880607 SID: 26752090 SID: 26752091 SID: 525433 SID: 90341244
Wikipedia LY294002

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL98350



ACToR 154447-36-6
Atlas LY294002 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
BindingDB 12915
Brenda 8561 159437 770 146785 38153
ChEBI 65329
DrugBank DB02656
eMolecules 1934392
EPA CompTox Dashboard DTXSID6042650
FDA SRS 31M2U1DVID
Guide to Pharmacology 6004
IBM Patent System 27E92359457E19E99221A59423A5D6DA
KEGG Ligand C15195
LINCS LSM-2597
MolPort MolPort-003-983-779
Nikkaji J615.849H
PDBe LY2
PubChem 3973
PubChem: Drugs of the Future 12014870
PubChem: Thomson Pharma 14800773
Selleck LY294002
SureChEMBL SCHEMBL94377
ZINC ZINC000000006014

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