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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310473
CHEMBL3310473
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H12N4O

Additional synonyms for CHEMBL3310473 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(c1ccccn1)c2cccc3c(nnn23)c4ccccc4
Standard InChI InChI=1S/C18H12N4O/c23-18(14-9-4-5-12-19-14)16-11-6-10-15-17 ...
Download InChI
Standard InChI Key LLSSGXAUMWHTJX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310473

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
300.3 300.1011 3.02 3 60.15 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.21 3.5 3.5 4 23 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL3310473. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LLSSGXAUMWHTJX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310473



Nikkaji J2.664.968D
PubChem 11695117
PubChem: Thomson Pharma 16799580
ZINC ZINC000038265574

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