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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104004
CHEMBL2104004
Compound Name ALITAME
ChEMBL Synonyms CP-54,802 | ALITAME
Max Phase 0
Trade Names
Molecular Formula C14H25N3O4S

Additional synonyms for CHEMBL2104004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C
Standard InChI InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-1 ...
Download InChI
Standard InChI Key IVBOUFAWPCPFTQ-SFYZADRCSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104004

Molecule Features

CHEMBL2104004 compound icon
Drug Type:Oligopeptide Rule of Five:Y 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 ALITAME
The Cochrane Collaboration ALITAME

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104004. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4800 Caspase-1 Mus musculus 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 0.997
CHEMBL2590 Aminopeptidase N Sus scrofa 0.996
CHEMBL4801 Caspase-1 Homo sapiens 0.993
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.989
CHEMBL2714 Pepsin A Sus scrofa 0.980
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.973
CHEMBL3776 Caspase-8 Homo sapiens 0.972
CHEMBL4198 Inhibitor of apoptosis protein 3 Homo sapiens 0.958
CHEMBL3308 Caspase-6 Homo sapiens 0.887
CHEMBL3351204 Peptidase 1 Dermatophagoides pteronyssinus 0.779
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.728
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.727
CHEMBL4106 Cathepsin D Bos taurus 0.618
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.617
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.607
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.534
CHEMBL1907 Aminopeptidase N Homo sapiens 0.432
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 0.242
CHEMBL1944 Neprilysin Homo sapiens 0.230



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4800 Caspase-1 Mus musculus 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 0.999
CHEMBL4198 Inhibitor of apoptosis protein 3 Homo sapiens 0.997
CHEMBL1907 Aminopeptidase N Homo sapiens 0.992
CHEMBL2590 Aminopeptidase N Sus scrofa 0.990
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.981
CHEMBL2714 Pepsin A Sus scrofa 0.976
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.962
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.939
CHEMBL4106 Cathepsin D Bos taurus 0.932
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.926
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.918
CHEMBL3308 Caspase-6 Homo sapiens 0.870
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.866
CHEMBL3776 Caspase-8 Homo sapiens 0.853
CHEMBL3351204 Peptidase 1 Dermatophagoides pteronyssinus 0.841
CHEMBL5335 Baculoviral IAP repeat-containing protein 3 Homo sapiens 0.710
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 0.679
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 0.677
CHEMBL3965 Leucine aminopeptidase Homo sapiens 0.518

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
331.4 331.1566 0.08 6 121.52 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.71 7.64 1.51 -1.22 0 22 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL2104004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IVBOUFAWPCPFTQ-SFYZADRCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104004



ACToR 80863-62-3
ChemicalBook CB0855163
eMolecules 10226931
EPA CompTox Dashboard DTXSID3043780
FDA SRS PCE8DAE750
IBM Patent System E484A8A7C1382531BC59E86971ECA11C
MolPort MolPort-005-943-543
Nikkaji J997.311G
PubChem 38988609 64763
PubChem: Thomson Pharma 14801951
SureChEMBL SCHEMBL1324019
ZINC ZINC000002020491

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