ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL67
CHEMBL67
Compound Name COMBRETASTATIN A4
ChEMBL Synonyms Combrestatin A4 | NSC-613729
Max Phase 0
Trade Names
Molecular Formula C18H20O5

Additional synonyms for CHEMBL67 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21 ...
Download InChI
Standard InChI Key HVXBOLULGPECHP-WAYWQWQTSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL67

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
316.4 316.1311 3.51 6 57.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.65 - 2.93 2.92 2 23 0.83

Structural Alerts

There are 3 structural alerts for CHEMBL67. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HVXBOLULGPECHP-WAYWQWQTSA-N
PubChem SID: 486760
Wikipedia Combretastatin_A-4

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL67



ACToR 117048-59-6
BindingDB 50005480
eMolecules 26754400
FDA SRS 16U6OP69RQ
Guide to Pharmacology 8854
Mcule MCULE-9118029221
MolPort MolPort-003-846-012
Nikkaji J424.288B
PDBe 7BA
PubChem 5351344
PubChem: Drugs of the Future 12015014
PubChem: Thomson Pharma 14776823
SureChEMBL SCHEMBL18945
ZINC ZINC000013452167

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