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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3261813
CHEMBL3261813
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H35N3O7

Additional synonyms for CHEMBL3261813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2C(=O)N(CCCN3CCOCC3)C4=C(C(=O)c5cc6OCOc6cc45)c2cc1OCCC ...
Download SMILES
Standard InChI InChI=1S/C30H35N3O7/c1-31(2)6-5-11-38-24-14-19-22(17-23(24)3 ...
Download InChI
Standard InChI Key WCTMZGOMAHLESC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3261813

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
549.6 549.2475 3 10 91.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.28 1 -1.08 3 40 0.28

Structural Alerts

There are 3 structural alerts for CHEMBL3261813. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WCTMZGOMAHLESC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3261813



BindingDB 50016175
Brenda 197285
Nikkaji J3.334.864I
PubChem 86765191
SureChEMBL SCHEMBL17183595
ZINC ZINC000169346588

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