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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL300498
CHEMBL300498
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C48H65N7O8

Additional synonyms for CHEMBL300498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc2ccccc2)NC(=O) ...
Download SMILES
Standard InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31 ...
Download InChI
Standard InChI Key XISJEIAEBUULQA-DKTARQFNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL300498

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
868.1 867.4895 4.98 22 223.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 8 2 15 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.28 6.7 6.3 6.22 4 63 0.05

Structural Alerts

There are 4 structural alerts for CHEMBL300498. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XISJEIAEBUULQA-DKTARQFNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL300498



BindingDB 50023094
PubChem 44297958

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