ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL101954
CHEMBL101954
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H36N4O3

Additional synonyms for CHEMBL101954 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC ...
Download SMILES
Standard InChI InChI=1S/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-1 ...
Download InChI
Standard InChI Key CBUSOBMIUISEJC-FHWLQOOXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL101954

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
404.6 404.2787 1.51 12 113.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.74 6.88 3.56 3.49 1 29 0.42

Structural Alerts

There are 2 structural alerts for CHEMBL101954. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CBUSOBMIUISEJC-FHWLQOOXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL101954



BindingDB 50040001
PubChem 44330966
ZINC ZINC000026742884

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