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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1095999
CHEMBL1095999
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H9N3O2

Additional synonyms for CHEMBL1095999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(c2occc2)c3C(=O)c4ccccc4c3n1
Standard InChI InChI=1S/C15H9N3O2/c16-15-17-12-8-4-1-2-5-9(8)14(19)11(12)13 ...
Download InChI
Standard InChI Key KHOCZGQEVMEBSV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1095999

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
263.3 263.0695 2.53 1 82.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .8 2.79 2.79 3 20 0.57

Structural Alerts

There are 2 structural alerts for CHEMBL1095999. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KHOCZGQEVMEBSV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1095999



BindingDB 50317007
IBM Patent System 7F9A876947148C188F54992B0C5BEE91
PubChem 10445452
PubChem: Thomson Pharma 15466256
SureChEMBL SCHEMBL1377629
ZINC ZINC000013982068

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