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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL65748
CHEMBL65748
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15N5O2

Additional synonyms for CHEMBL65748 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C)n2cc(nc2nc1OC)c3onc(C)n3
Standard InChI InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(12-14-8(3)17-20-12)15 ...
Download InChI
Standard InChI Key QSSSXJSRBXHNKD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL65748

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
273.3 273.1226 2.01 3 78.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.41 2.59 2.59 3 20 0.73

Structural Alerts

There are no structural alerts for CHEMBL65748

Compound Cross References

ChemSpider ChemSpider:QSSSXJSRBXHNKD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL65748



IBM Patent System B84F47FAE6D3632077D73F5B8ACC51BD
Nikkaji J408.639B
PubChem 13669917
SureChEMBL SCHEMBL10377369
ZINC ZINC000013822425

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