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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL430003
CHEMBL430003
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H36N8O2

Additional synonyms for CHEMBL430003 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCNc1nc(N2C3CCCC2CC3)c4nc(NCCO)nc(N5C6CCCC5CC6)c4n1
Standard InChI InChI=1S/C24H36N8O2/c33-13-11-25-23-28-20-19(21(29-23)31-15- ...
Download InChI
Standard InChI Key APQRSLHDLVNLMA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL430003

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
468.6 468.2961 2.27 8 122.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.22 4.21 4.18 2 34 0.46

Structural Alerts

There are no structural alerts for CHEMBL430003

Compound Cross References

ChemSpider ChemSpider:APQRSLHDLVNLMA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL430003



BindingDB 23636
PubChem 24860454

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