ACOLBIFENE

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Synonyms
Status
Molecule Category Free-form
UNII 815LJ9X0D1

Structure

InChI Key DUYNJNWVGIWJRI-LJAQVGFWSA-N
Smiles CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChI
InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31NO4
Molecular Weight 457.57
AlogP 6.03
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 62.16
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR PubMed PubMed Wikipedia Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 3.1-4.2
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- 0.14-0.55 - 0.015-0.09 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
- 0.14-0.55 - 0.015-0.09 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.14-0.55 - 0.015-0.09 3.1-4.2

Target Conservation

Protein: Estrogen receptor
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831
Protein: Estrogen receptor
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL68055
DrugBank DB16080
FDA SRS 815LJ9X0D1
PubChem 155435
SureChEMBL SCHEMBL406183
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