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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL345076
CHEMBL345076
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17ClN6O3

Additional synonyms for CHEMBL345076 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)C12CC1C(C(O)C2O)n3cnc4c(NC)nc(Cl)nc34
Standard InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6 ...
Download InChI
Standard InChI Key GOFNEDUSCHPEBQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL345076

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
352.8 352.1051 -0.45 3 125.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.31 1.56 .18 .18 2 24 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL345076. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GOFNEDUSCHPEBQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL345076



BindingDB 50118799
PubChem 44359213

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