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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL397035
CHEMBL397035
Compound Name
ChEMBL Synonyms MCL-429
Max Phase 0
Trade Names
Molecular Formula C27H32N2O2

Additional synonyms for CHEMBL397035 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1ccccc1)Oc2ccc3CC4C5CCCCC5(CCN4CC6CC6)c3c2
Standard InChI InChI=1S/C27H32N2O2/c30-26(28-21-6-2-1-3-7-21)31-22-12-11-20 ...
Download InChI
Standard InChI Key PNQVNINMHSUQSR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL397035

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
416.6 416.2464 5.77 4 41.57 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.11 8.73 4.99 3.68 2 31 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL397035. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PNQVNINMHSUQSR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL397035



BindingDB 50204451
PubChem 44427178

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