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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3087498
CHEMBL3087498
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H40BrN7O4

Additional synonyms for CHEMBL3087498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7- ...
Download InChI
Standard InChI Key IQCKJUKAQJINMK-HUBRGWSESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3087498

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
618.6 617.2325 3.61 9 150.79 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 1 11 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.39 8.83 4.75 3.31 3 40 0.23

Structural Alerts

There are 5 structural alerts for CHEMBL3087498. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQCKJUKAQJINMK-HUBRGWSESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3087498



BindingDB 50443016
Guide to Pharmacology 7020
MolPort MolPort-028-720-498
PDBe AW2
PubChem 56962337
SureChEMBL SCHEMBL17433345
ZINC ZINC000097956664

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