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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1721104
CHEMBL1721104
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H32N6O3

Additional synonyms for CHEMBL1721104 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(OC)c(CNC(=O)C2CCN(CC2)c3ncnc4c3nc5CCCCCn45)c1
Standard InChI InChI=1S/C25H32N6O3/c1-33-19-7-8-20(34-2)18(14-19)15-26-25(3 ...
Download InChI
Standard InChI Key DNCYSYDTIYNUIX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1721104

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
464.6 464.2536 3.1 6 94.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.49 2.46 2.12 3 34 0.6

Structural Alerts

There are no structural alerts for CHEMBL1721104

Compound Cross References

ChemSpider ChemSpider:DNCYSYDTIYNUIX-UHFFFAOYSA-N
PubChem SID: 24399888

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1721104



eMolecules 16209063
Mcule MCULE-2339785379
MolPort MolPort-007-755-698
PubChem 16021515
ZINC ZINC000008590915

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