ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL491571
CHEMBL491571
Compound Name DORIPENEM
ChEMBL Synonyms DORIBAX | Doripenem | S-4661 | DORIPENEM | Finibax
Max Phase 4 (Approved)
Trade Names DORIBAX | Finibax
Molecular Formula C15H24N4O6S2

Additional synonyms for CHEMBL491571 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3C ...
Download SMILES
Standard InChI InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22 ...
Download InChI
Standard InChI Key AVAACINZEOAHHE-VFZPANTDSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL491571

Molecule Features

CHEMBL491571 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial penicillin-binding protein inhibitor Bacterial penicillin-binding protein FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PyelonephritisD011704EFO:1001141pyelonephritis4DailyMed
Urinary Tract InfectionsD014552EFO:0003103urinary tract infection4ClinicalTrials
DailyMed
MeningitisD008581EFO:0000584infectious meningitis1ClinicalTrials
Pneumonia, Ventilator-AssociatedD053717EFO:1001865ventilator-associated pneumonia3ClinicalTrials
Intraabdominal InfectionsD0594134DailyMed
PneumoniaD011014EFO:0003106pneumonia3ClinicalTrials

Clinical Data

ClinicalTrials.gov DORIPENEM
The Cochrane Collaboration DORIPENEM

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL491571. 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
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.999

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2065 Beta-lactamase TEM Escherichia coli 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.995
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.769
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.663

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
420.5 420.1137 -1.6 7 162.06 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 10 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.27 9.42 -3.26 -5.76 0 27 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL491571. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01D - OTHER BETA-LACTAM ANTIBACTERIALS
J01DH - Carbapenems
J01DH04 - doripenem

ChemSpider ChemSpider:AVAACINZEOAHHE-VFZPANTDSA-N
DailyMed doripenem
PubChem SID: 144206061 SID: 170465085
Wikipedia Doripenem

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL491571



ACToR 148016-81-3
Brenda 11908
ChEBI 135928
ChemicalBook CB1547391
DrugBank DB06211
DrugCentral 4149
eMolecules 30512789
EPA CompTox Dashboard DTXSID2046678
FDA SRS BHV525JOBH
Human Metabolome Database HMDB0041883
IBM Patent System FF4FFD568FB4D29A1DD9F0D825705BCB
MolPort MolPort-006-069-366
Nikkaji J1.864.558K
PubChem 73303 6918242
PubChem: Drugs of the Future 12014776
PubChem: Thomson Pharma 14782518 14904822
SureChEMBL SCHEMBL37471
ZINC ZINC000003922770

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