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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1096885
CHEMBL1096885
Compound Name VALRUBICIN
ChEMBL Synonyms VALRUBICIN | VALSTAR PRESERVATIVE FREE | VALSTAR | AD 32
Max Phase 4 (Approved)
Trade Names VALSTAR | VALSTAR PRESERVATIVE FREE
Molecular Formula C34H36F3NO13

Additional synonyms for CHEMBL1096885 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F ...
Download SMILES
Standard InChI InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16 ...
Download InChI
Standard InChI Key ZOCKGBMQLCSHFP-KQRAQHLDSA-N

Sources

  • 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


CHEMBL1096885

Molecule Features

CHEMBL1096885 compound icon
Drug Type:Natural Product-derived Rule of Five:N 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
DNA inhibitor DNA DailyMed
DNA topoisomerase II alpha inhibitor DNA topoisomerase II alpha DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CarcinomaD002277EFO:0000313carcinoma1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm4ATC
Urinary Bladder NeoplasmsD001749EFO:0000292bladder carcinoma3ClinicalTrials

Clinical Data

ClinicalTrials.gov VALRUBICIN
The Cochrane Collaboration VALRUBICIN

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
723.7 723.2139 2.46 10 215.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 5 2 14 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.34 - 4.07 3.56 2 51 0.15

Structural Alerts

There are 16 structural alerts for CHEMBL1096885. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01D - CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
L01DB - Anthracyclines and related substances
L01DB09 - valrubicin

ChemSpider ChemSpider:ZOCKGBMQLCSHFP-KQRAQHLDSA-N
DailyMed valrubicin
PubChem SID: 144205810
Wikipedia Valrubicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1096885



ACToR 56124-62-0
Brenda 94387
ChEBI 135876
DrugBank DB00385
DrugCentral 2805
EPA CompTox Dashboard DTXSID9046497
FDA SRS 2C6NUM6878
IBM Patent System 76F4D0C2A69684D4E8E31B13CA470EF2
LINCS LSM-45887
Metabolights MTBLC135876
MolPort MolPort-020-005-895
Nikkaji J86.660A
PubChem 454216
PubChem: Drugs of the Future 12012719
PubChem: Thomson Pharma 14815397 14913323
SureChEMBL SCHEMBL12824
ZINC ZINC000049783788

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