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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL296588
CHEMBL296588
Compound Name PEPSTATIN
ChEMBL Synonyms Pepstatin A | PEPSTATIN
Max Phase 0
Trade Names
Molecular Formula C34H63N5O9

Additional synonyms for CHEMBL296588 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O) ...
Download SMILES
Standard InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34( ...
Download InChI
Standard InChI Key FAXGPCHRFPCXOO-LXTPJMTPSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL296588

Molecule Features

CHEMBL296588 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PEPSTATIN
The Cochrane Collaboration PEPSTATIN

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
685.9 685.4626 1.47 22 223.26 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 8 2 14 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.17 - 2.71 -.41 0 48 0.08

Structural Alerts

There are 2 structural alerts for CHEMBL296588. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FAXGPCHRFPCXOO-LXTPJMTPSA-N
PubChem SID: 11532940 SID: 144205300 SID: 170466543 SID: 26755331 SID: 26755332 SID: 85148375

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL296588



ACToR 26305-03-3
BindingDB 912
Brenda 309 60893
ChemicalBook CB5155004
eMolecules 1934813
EPA CompTox Dashboard DTXSID7046095
FDA SRS V6Y2T27Q1U
IBM Patent System 49393133248344EFCF1D8FA46B56C984
LINCS LSM-2282
MolPort MolPort-006-124-949
Nikkaji J17.063A
PubChem 5478883
PubChem: Thomson Pharma 49683285
SureChEMBL SCHEMBL50324 SCHEMBL19469525
ZINC ZINC000004217265

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