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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248392
CHEMBL248392
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H30N4O3

Additional synonyms for CHEMBL248392 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(N[C@@H]3C[C@H]3c4ccccc4)c(cnc2cc1OCCCN5CCOCC5)C#N
Standard InChI InChI=1S/C27H30N4O3/c1-32-25-15-22-23(16-26(25)34-11-5-8-31- ...
Download InChI
Standard InChI Key NHWFEYYJOLZGNB-XUZZJYLKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL248392

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
458.6 458.2318 4.18 9 79.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7 3.36 3.21 3 34 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL248392. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NHWFEYYJOLZGNB-XUZZJYLKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248392



BindingDB 50221516
PubChem 44442738
ZINC ZINC000028952919

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