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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318658
CHEMBL3318658
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13N3O

Additional synonyms for CHEMBL3318658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Cc1ccc(cc1)c2ccccc2)n3cc(cn3)C#N
Standard InChI InChI=1S/C18H13N3O/c19-11-15-12-20-21(13-15)18(22)10-14-6-8- ...
Download InChI
Standard InChI Key ODWDTOFDTZBVRJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318658

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
287.3 287.1059 3.3 3 58.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.26 4.26 3 22 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL3318658. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODWDTOFDTZBVRJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318658



PubChem 118709034
ZINC ZINC000299828636

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