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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL426317
CHEMBL426317
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H27N5O3

Additional synonyms for CHEMBL426317 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)N2CCN(CCCCN3N=CC(=O)N(C)C3=O)CC2
Standard InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)9-4-3-8-22 ...
Download InChI
Standard InChI Key PGGCRGAETLNAJC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL426317

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
373.5 373.2114 0.55 7 72.6 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.91 1.11 .81 2 27 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL426317. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGGCRGAETLNAJC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL426317



BindingDB 50182020
PubChem 11948707
PubChem: Thomson Pharma 17384852
ZINC ZINC000034801069

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