ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL36506
CHEMBL36506
Compound Name NOVOBIOCIN
ChEMBL Synonyms Cathomycin | Albamycin | ALBAMYCIN | Novobiocin | Spheromycin | ALBAMYCIN T | NOVOBIOCIN CALCIUM | Vulcamycin | NOVOBIOCIN SODIUM
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names ALBAMYCIN | ALBAMYCIN T | Spheromycin | Vulcamycin
Molecular Formula C31H36N2O11

Additional synonyms for CHEMBL36506 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4c ...
Download SMILES
Standard InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(3 ...
Download InChI
Standard InChI Key YJQPYGGHQPGBLI-KGSXXDOSSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL36506

Molecule Features

CHEMBL36506 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Withdrawal Information

Year 2009
Country United States
Reason Relatively common skin reactions; Jaundice; Hepatic failure; Blood dyscrasias (neutropenia, anemia, and thrombocytopenia)
Class Dermatological toxicity; Hematological toxicity; Hepatotoxicity

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA gyrase inhibitor DNA gyrase PubMed

Clinical Data

ClinicalTrials.gov NOVOBIOCIN
The Cochrane Collaboration NOVOBIOCIN

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
612.6 612.2319 3.63 8 200.01 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 5 2 13 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 3.74 1.01 3 44 0.18

Structural Alerts

There are 6 structural alerts for CHEMBL36506. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YJQPYGGHQPGBLI-KGSXXDOSSA-N
PubChem SID: 26755282
Wikipedia Novobiocin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL36506



ACToR 303-81-1
Atlas novobiocin
BindingDB 50226181 282
Brenda 110726 1758
ChEBI 28368
DrugBank DB01051
DrugCentral 1974
eMolecules 4800517
EPA CompTox Dashboard DTXSID3041083
FDA SRS 17EC19951N
Human Metabolome Database HMDB0015185
IBM Patent System CB3E0ABBCD45AF3008A72432F60A63A5
KEGG Ligand C05080
LINCS LSM-5910
Metabolights MTBLC28368
MolPort MolPort-000-771-685
Nikkaji J743.343C
PDBe NOV
PubChem 54675769
PubChem: Thomson Pharma 16871472
SureChEMBL SCHEMBL24805
ZINC ZINC000014879999

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