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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201779
CHEMBL1201779
Compound Name BENZYLPENICILLOYL POLYLYSINE
ChEMBL Synonyms Benzylpenicilloyl Polylysine | Pre-Pen
Max Phase 4 (Approved)
Trade Names Pre-Pen
Molecular Formula C22H31N3O6S

Additional synonyms for CHEMBL1201779 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)SC(NC1C(=O)O)C(NC(=O)Cc2ccccc2)C(=O)NCCCCCC(=O)O
Standard InChI InChI=1S/C22H31N3O6S/c1-22(2)18(21(30)31)25-20(32-22)17(19(2 ...
Download InChI
Standard InChI Key KJABUVRFCPPJPD-UHFFFAOYSA-N

Molecule Features

CHEMBL1201779 compound icon
Drug Type:Small Molecule Polymer Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 5 structural alerts for CHEMBL1201779. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1201779

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1201779. 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
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.744
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.550
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.235

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.962
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.910
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.871
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.719
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.575
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.322

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
465.6 465.1934 -1.04 12 170.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.95 7.2 4.13 .21 1 32 0.24

Compound Cross References

ChemSpider ChemSpider:KJABUVRFCPPJPD-UHFFFAOYSA-N
DailyMed benzylpenicilloyl polylysine
Wikipedia Benzylpenicilloyl_polylysine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201779



ACToR 2642-55-9
PubChem 119212
PubChem: Thomson Pharma 53834232

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