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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1302812
CHEMBL1302812
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H11N5O4S

Additional synonyms for CHEMBL1302812 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nc2cc(NC(=O)CSc3ccc(cn3)[N+](=O)[O-])ccc2[nH]1
Standard InChI InChI=1S/C14H11N5O4S/c20-12(7-24-13-4-2-9(6-15-13)19(22)23)1 ...
Download InChI
Standard InChI Key PGGLVFRPZAGPFU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1302812

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
345.3 345.0532 2.3 5 134.04 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.25 - 2.17 1.69 3 24 0.37

Structural Alerts

There are 4 structural alerts for CHEMBL1302812. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGGLVFRPZAGPFU-UHFFFAOYSA-N
PubChem SID: 49729963

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1302812



eMolecules 11001882
Mcule MCULE-5721602972
MolPort MolPort-000-118-578
PubChem 6489828
ZINC ZINC000004997958

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