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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL509032
CHEMBL509032
Compound Name TAE-684
ChEMBL Synonyms NVP-TAE684
Max Phase 0
Trade Names
Molecular Formula C30H40ClN7O3S

Additional synonyms for CHEMBL509032 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)N4CCC(CC4) ...
Download SMILES
Standard InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33- ...
Download InChI
Standard InChI Key QQWUGDVOUVUTOY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL509032

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
614.2 613.2602 5.02 9 102.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 2 10 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.14 3.43 2.32 3 42 0.34

Structural Alerts

There are no structural alerts for CHEMBL509032

Compound Cross References

ChemSpider ChemSpider:QQWUGDVOUVUTOY-UHFFFAOYSA-N
PubChem SID: 103904598

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL509032



BindingDB 50242742
ChEBI 91338
ChemicalBook CB02446156
eMolecules 32176406
EPA CompTox Dashboard DTXSID30227001
FDA SRS EH1713MN4K
Guide to Pharmacology 5714
IBM Patent System E35B7982E7724089998505F83FA4CF04
LINCS LSM-1024
MolPort MolPort-009-679-381
Nikkaji J2.638.645D
PDBe GUI
PubChem 16038120
PubChem: Thomson Pharma 24420733
Selleck NVP-TAE684
SureChEMBL SCHEMBL282775
ZINC ZINC000055760827

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