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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87
CHEMBL87
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25NO6

Additional synonyms for CHEMBL87 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C
Standard InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4) ...
Download InChI
Standard InChI Key IAKHMKGGTNLKSZ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL87

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
399.4 399.1682 2.87 5 83.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.07 1.07 2 29 0.83

Structural Alerts

There are 5 structural alerts for CHEMBL87. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PubChem SID: 174007360 SID: 26747941 SID: 49671357

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87



ACToR 64-86-8
ChEBI 23359
DrugBank DB01394
eMolecules 1970918 729203
EPA CompTox Dashboard DTXSID20274387
Human Metabolome Database HMDB0015466
IBM Patent System 5DC76C4E6FFD27950293C442AB1330D2
Mcule MCULE-7902106432
Metabolights MTBLC23359
MolPort MolPort-001-785-612
Nikkaji J3.375.337C
NMRShiftDB 10017694
PubChem 2833
PubChem: Thomson Pharma 16834795
SureChEMBL SCHEMBL675246

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