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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL250699
CHEMBL250699
Compound Name
ChEMBL Synonyms A-803467
Max Phase 0
Trade Names
Molecular Formula C19H16ClNO4

Additional synonyms for CHEMBL250699 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC)c1
Standard InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22 ...
Download InChI
Standard InChI Key VHKBTPQDHDSBSP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL250699

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
357.8 357.0768 4.87 5 60.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.72 - 4.9 4.9 3 25 0.71

Structural Alerts

There are no structural alerts for CHEMBL250699

Compound Cross References

ChemSpider ChemSpider:VHKBTPQDHDSBSP-UHFFFAOYSA-N
PubChem SID: 174006291

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL250699



BindingDB 50212239
eMolecules 17257516
EPA CompTox Dashboard DTXSID90241480
FDA SRS 339LBH1395
Guide to Pharmacology 5734
MolPort MolPort-006-069-060
Nikkaji J2.709.423F
PubChem 16038374
PubChem: Thomson Pharma 24421011
Selleck a-803467
SureChEMBL SCHEMBL9275137
ZINC ZINC000014982453

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