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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL530
CHEMBL530
Compound Name AMDINOCILLIN
ChEMBL Synonyms MECILLINAM | COACTIN | SELEXIDIN | AMDINOCILLIN | RO 10-9070
Max Phase 4 (Approved)
Trade Names COACTIN | SELEXIDIN
Molecular Formula C15H23N3O3S

Additional synonyms for CHEMBL530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
Standard InChI InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)2 ...
Download InChI
Standard InChI Key BWWVAEOLVKTZFQ-ISVUSNJMSA-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


CHEMBL530

Molecule Features

CHEMBL530 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:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial penicillin-binding protein 2 inhibitor Bacterial penicillin-binding protein 2 PubMed

Clinical Data

ClinicalTrials.gov AMDINOCILLIN
The Cochrane Collaboration AMDINOCILLIN

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 CHEMBL530. 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 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.988
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.325

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2065 Beta-lactamase TEM Escherichia coli 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
325.4 325.146 1.41 3 73.21 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.04 2.33 -.2 0 22 0.48

Structural Alerts

There are 5 structural alerts for CHEMBL530. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01C - BETA-LACTAM ANTIBACTERIALS, PENICILLINS
J01CA - Penicillins with extended spectrum
J01CA11 - mecillinam

ChemSpider ChemSpider:BWWVAEOLVKTZFQ-ISVUSNJMSA-N
PubChem SID: 144205762 SID: 170465354
Wikipedia Mecillinam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL530



ACToR 32887-01-7
DrugCentral 1648
eMolecules 29538706
EPA CompTox Dashboard DTXSID3022584
FDA SRS V10579P3QZ
LINCS LSM-5528
MolPort MolPort-006-069-414
Nikkaji J19.342I
PubChem: Thomson Pharma 14826403
SureChEMBL SCHEMBL34388
ZINC ZINC000003830206

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