ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL251074
CHEMBL251074
Compound Name
ChEMBL Synonyms S-Warfarin
Max Phase 0
Trade Names
Molecular Formula C19H16O4

Additional synonyms for CHEMBL251074 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)C[C@H](C1=C(O)c2ccccc2OC1=O)c3ccccc3
Standard InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14 ...
Download InChI
Standard InChI Key PJVWKTKQMONHTI-HNNXBMFYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL251074

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
308.3 308.1049 3.61 4 67.51 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 3.13 .33 3 23 0.75

Structural Alerts

There are 5 structural alerts for CHEMBL251074. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJVWKTKQMONHTI-HNNXBMFYSA-N
PubChem SID: 29217692

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL251074



ChEBI 87738
DrugBank DB14055 DB08496 DB02507
eMolecules 26754217
EPA CompTox Dashboard DTXSID50873382
FDA SRS HP31W7FNP4
IBM Patent System 06C489AFA625746F31ECF30B03FF9384
LINCS LSM-5404
MolPort MolPort-002-506-966
Nikkaji J58.440A
PDBe SWF
PubChem 54688261
PubChem: Thomson Pharma 14800814
SureChEMBL SCHEMBL662875
ZINC ZINC000100006264

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