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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1082501
CHEMBL1082501
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H29N3O2

Additional synonyms for CHEMBL1082501 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(COc1cccc2[nH]c3ccccc3c12)CN4CCC(Cc5cccnc5)CC4
Standard InChI InChI=1S/C26H29N3O2/c30-21(17-29-13-10-19(11-14-29)15-20-5-4 ...
Download InChI
Standard InChI Key XSVDIPPEZOQKGV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1082501

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
415.5 415.226 4.44 7 61.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.34 3.87 2.84 4 31 0.47

Structural Alerts

There are no structural alerts for CHEMBL1082501

Compound Cross References

ChemSpider ChemSpider:XSVDIPPEZOQKGV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1082501



BindingDB 50318987
PubChem 46889812

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