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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318874
CHEMBL3318874
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N4O

Additional synonyms for CHEMBL3318874 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncc(c2ccncc2c3cocc3)c(n1)C4CC4
Standard InChI InChI=1S/C16H14N4O/c17-16-19-8-14(15(20-16)10-1-2-10)12-3-5- ...
Download InChI
Standard InChI Key OTUJCVHZYQDRPE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318874

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
278.3 278.1168 3.26 3 77.83 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
- 3.11 1.77 1.77 3 21 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL3318874. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTUJCVHZYQDRPE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318874



PubChem 118709189
ZINC ZINC000299833478

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