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ChEMBL Statistics
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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
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
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