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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66429
CHEMBL66429
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15N5O

Additional synonyms for CHEMBL66429 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1nc(C(=O)NCCc2c[nH]cn2)c3ccccc13
Standard InChI InChI=1S/C14H15N5O/c1-19-12-5-3-2-4-11(12)13(18-19)14(20)16- ...
Download InChI
Standard InChI Key AUISQHXDGNJFJZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66429

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
269.3 269.1277 1.27 4 75.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.48 7.15 1.52 1.17 3 20 0.75

Structural Alerts

There are no structural alerts for CHEMBL66429

Compound Cross References

ChemSpider ChemSpider:AUISQHXDGNJFJZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66429



PubChem 44305829
ZINC ZINC000026182320

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