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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1966521
CHEMBL1966521
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13ClN2O5

Additional synonyms for CHEMBL1966521 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CN(C)c1ccc2nc3c(cc(O)c(O)c3[o+]c2c1)C(=O)O
Standard InChI InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9 ...
Download InChI
Standard InChI Key ADAUKUOAOMLVSN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1966521

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
301.3 301.0819 2.44 2 105.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.29 - - 3 22 0.38

Structural Alerts

There are 6 structural alerts for CHEMBL1966521. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ADAUKUOAOMLVSN-UHFFFAOYSA-N
PubChem SID: 554205

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1966521



ACToR 1562-85-2
ChEBI 90106
eMolecules 1082539
FDA SRS 8S1S2GY38K
MolPort MolPort-001-828-284
SureChEMBL SCHEMBL218915

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