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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1522357
CHEMBL1522357
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13N3O2

Additional synonyms for CHEMBL1522357 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1nnc(c2ccccc2)c(n1)c3ccccc3
Standard InChI InChI=1S/C17H13N3O2/c1-22-17(21)16-18-14(12-8-4-2-5-9-12)15( ...
Download InChI
Standard InChI Key WKHRVPOYSLPHDF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1522357

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
291.3 291.1008 2.99 3 64.97 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
- - 3.12 3.12 3 22 0.69

Structural Alerts

There are 1 structural alerts for CHEMBL1522357. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WKHRVPOYSLPHDF-UHFFFAOYSA-N
PubChem SID: 856934

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1522357



eMolecules 4388338
IBM Patent System 76DB18CA5135BFBC9959D786E5B75F19
Mcule MCULE-9552848826
MolPort MolPort-002-545-788
Nikkaji J1.085.284F
PubChem 6400918
SureChEMBL SCHEMBL2834317
ZINC ZINC000000050521

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