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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1581894
CHEMBL1581894
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13N3O

Additional synonyms for CHEMBL1581894 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1NC(=O)c2ccc3nccnc3c2
Standard InChI InChI=1S/C16H13N3O/c1-11-4-2-3-5-13(11)19-16(20)12-6-7-14-15 ...
Download InChI
Standard InChI Key UFLZWHHODXHXDM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1581894

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
263.3 263.1059 2.57 2 54.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.2 .2 2.56 2.56 3 20 0.77

Structural Alerts

There are no structural alerts for CHEMBL1581894

Compound Cross References

ChemSpider ChemSpider:UFLZWHHODXHXDM-UHFFFAOYSA-N
PubChem SID: 49727618

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1581894



Mcule MCULE-9944845479
MolPort MolPort-000-053-890
PubChem 857102

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