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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1579391
CHEMBL1579391
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H12ClN3O3

Additional synonyms for CHEMBL1579391 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1
Standard InChI InChI=1S/C14H12ClN3O3/c1-8-5-9(2)16-13(6-8)17-14(19)11-4-3-1 ...
Download InChI
Standard InChI Key ODJPQNZIDQUHEN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1579391

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
305.7 305.0567 3.51 3 85.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.76 3.52 4.54 4.54 2 21 0.69

Structural Alerts

There are 4 structural alerts for CHEMBL1579391. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODJPQNZIDQUHEN-UHFFFAOYSA-N
PubChem SID: 22403764

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1579391



eMolecules 2023327
Mcule MCULE-8326890618
MolPort MolPort-001-543-696
PubChem 896285
ZINC ZINC000008548830

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