TAMOXIFEN

Search structure
Synonyms:
Status: Approved (1977)
Entry Type: Small molecule
Molecule Category: Parent Prodrug
ATC: L02BA01
UNII: 094ZI81Y45

Structure
InChI Key NKANXQFJJICGDU-QPLCGJKRSA-N
Smile CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChI
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29NO
Molecular Weight 371.52
AlogP 6.0
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 6.300 - EST
Atmospheric OH Rate Constant 2.41E-10 cm3/molecule-sec EST
Melting Point 97 deg C EXP

Pharmacology

Primary Target
Estrogen receptor-α
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- - - 900 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- 14300 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 13700 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - 200 -
Enzyme Isomerase
- 12 1 1500 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 1000-20000 - - 21-49
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- 1000-20000 - - 27-52
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
- 1000-20000 - - 27-52
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC iota subfamily
- 1000-20000 - - 27-52
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family
- 1000-20000 - - 21-49
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- 1000-20000 - - 27-52
Enzyme Oxidoreductase
- 12 1 - 3-9
Enzyme
2500 1000-20000 1 1500 21-49
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 1585 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 1041 -
Membrane receptor
- - - 1041 -
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
2540 2-10000 - 12-157 0-100
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
1660 80-1660 - 12-157 0-100
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group B Nuclear hormone receptor subfamily 3 group B member 1
- 200 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group B Nuclear hormone receptor subfamily 3 group B member 3
- 62 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 3
- 129 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 12023 - - -
Transcription factor
1660 2-10000 - 12-157 0-100
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 16-26
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 72
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
56500 - - 100 -
Unclassified protein
- - - 3 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 10540-29-1
ChEBI 41774
ChEMBL CHEMBL83
DrugBank DB00675
DrugCentral 2561
EPA CompTox DTXSID1034187
FDA SRS 094ZI81Y45
Human Metabolome Database HMDB0014813
Guide to Pharmacology 5384
KEGG C07108
PDB CTX
PharmGKB PA451581
PubChem 2733526
SureChEMBL SCHEMBL4084
ZINC ZINC000001530689
CONTENTS