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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2180069
CHEMBL2180069
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H23N7O3

Additional synonyms for CHEMBL2180069 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](N1CC(C1)Oc2ncccn2)C3=Nc4c(cnn4C5CCOCC5)C(=O)N3
Standard InChI InChI=1S/C19H23N7O3/c1-12(25-10-14(11-25)29-19-20-5-2-6-21-1 ...
Download InChI
Standard InChI Key IJNPZLODDCNVFR-GFCCVEGCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2180069

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
397.4 397.1862 0.16 5 106.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 10 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.44 5.81 -.76 -.83 2 29 0.76

Structural Alerts

There are no structural alerts for CHEMBL2180069

Compound Cross References

ChemSpider ChemSpider:IJNPZLODDCNVFR-GFCCVEGCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2180069



BindingDB 50398800
ZINC ZINC000095574673

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