ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3289040
CHEMBL3289040
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H28N6O3

Additional synonyms for CHEMBL3289040 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H]1CC[C@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(=N)N)cc(Oc4ccc(N ...
Download SMILES
Standard InChI InChI=1S/C25H28N6O3/c26-17-3-5-18(6-4-17)31-25(32)16-11-21(3 ...
Download InChI
Standard InChI Key QEHWEYPHEVDMER-IYARVYRRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3289040

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
460.5 460.2223 3.53 7 162.36 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 9 8 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.91 11.62 1.98 -2.05 3 34 0.27

Structural Alerts

There are 6 structural alerts for CHEMBL3289040. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QEHWEYPHEVDMER-IYARVYRRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3289040



BindingDB 50017894
Brenda 200463

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