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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL99129
CHEMBL99129
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H33N3O4

Additional synonyms for CHEMBL99129 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)OCc1ccccc1)C(=O)NCC
Standard InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-1 ...
Download InChI
Standard InChI Key GWLZMBFVBYHGBD-ROUUACIJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL99129

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
391.5 391.2471 2.75 11 96.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.15 - 4.68 4.68 1 28 0.54

Structural Alerts

There are 4 structural alerts for CHEMBL99129. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GWLZMBFVBYHGBD-ROUUACIJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL99129



BindingDB 50039998
Nikkaji J568.463C
PubChem 44330914
ZINC ZINC000026737149

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