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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL538346
CHEMBL538346
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17ClN4O3

Additional synonyms for CHEMBL538346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
Standard InChI InChI=1S/C19H16N4O3.ClH/c24-13-4-1-3-12(11-13)17-21-15-14-5- ...
Download InChI
Standard InChI Key XSQMYBFFYPTMFE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL538346

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
348.4 348.1222 2.98 2 84.51 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.06 2.97 3.04 3.02 4 26 0.6

Structural Alerts

There are no structural alerts for CHEMBL538346

Compound Cross References

ChemSpider ChemSpider:XSQMYBFFYPTMFE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL538346



ChemicalBook CB82454333
eMolecules 24587957
EPA CompTox Dashboard DTXSID30587490
MolPort MolPort-023-276-606
PubChem 16739368
PubChem: Thomson Pharma 26698205

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