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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1608782
CHEMBL1608782
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H11N3

Additional synonyms for CHEMBL1608782 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccccc1c2nc3ccccc3[nH]2
Standard InChI InChI=1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11 ...
Download InChI
Standard InChI Key YWNXHTNWOQHFRL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1608782

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
209.3 209.0953 2.52 1 54.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.3 4.8 1.46 1.44 3 16 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL1608782. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YWNXHTNWOQHFRL-UHFFFAOYSA-N
PubChem SID: 4263972

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1608782



eMolecules 526339
EPA CompTox Dashboard DTXSID30206775
IBM Patent System 55FBB9CCEF326F9CA9214A819EC1F583
Mcule MCULE-1007519627
MolPort MolPort-000-144-318
Nikkaji J218.065K
PubChem 79869
PubChem: Thomson Pharma 15562682
SureChEMBL SCHEMBL218892
ZINC ZINC000000144326

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