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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL489
CHEMBL489
Compound Name AFIMOXIFENE
ChEMBL Synonyms 4-Hydroxytamoxifen
Max Phase 0
Trade Names
Molecular Formula C26H29NO2

Additional synonyms for CHEMBL489 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C(=C(/c1ccc(O)cc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3
Standard InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28 ...
Download InChI
Standard InChI Key TXUZVZSFRXZGTL-QPLCGJKRSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL489

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
387.5 387.2198 5.7 8 32.7 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.35 8.7 4.93 3.63 3 29 0.5

Structural Alerts

There are 2 structural alerts for CHEMBL489. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TXUZVZSFRXZGTL-QPLCGJKRSA-N
PubChem SID: 11532960 SID: 144208141 SID: 26757818 SID: 56422185
Wikipedia Afimoxifene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL489



ACToR 71880-76-7 68047-06-3 65213-48-1
Atlas 4OH-tamoxifen 4-hydroxytamoxifen
BindingDB 20608
Brenda 6991 143808 144227 201297 136445
ChEBI 44616
DrugBank DB04468
eMolecules 539295
EPA CompTox Dashboard DTXSID7022384
FDA SRS 95K54647BZ
Human Metabolome Database HMDB0060530
IBM Patent System 33532E4CAA37BE1CB36D466796E6C26C
KEGG Ligand C05011
LINCS LSM-42848
Metabolights MTBLC44616
MolPort MolPort-003-848-078
Nikkaji J354.277G J1.376.093D J370.403C
PDBe OHT
PubChem 449459
PubChem: Thomson Pharma 14805025
SureChEMBL SCHEMBL9189
ZINC ZINC000000902197

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