Details of the Drug

General Information of Drug (ID: DMOKCVI)

Drug Name
ARZOXIFENE
Synonyms
Arzoxifene; 182133-25-1; UNII-E569WG6E60; LY 353381; E569WG6E60; 2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol; 2-(4-methoxyphenyl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)benzo[b]thiophen-6-ol; Arzoxifene [INN]; LY-353381; SCHEMBL285277; CHEMBL226267; BDBM19442; DTXSID10171255; ZINC1544683; AC1L4522; AN-538; AKOS030631785; SB19713; KB-05502; FT-0751607; 124708-EP2295426A1; 124708-EP2295427A1; 124708-EP2292592A1; 124708-EP2292576A2; Benzo(b)thiophene-6-ol, 2-(4-methoxyphenyl)-3-(4-(2-(1-piperidinyl)
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 475.6
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H29NO4S
IUPAC Name
2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
Canonical SMILES
COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5
InChI
InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
InChIKey
MCGDSOGUHLTADD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
179337
ChEBI ID
CHEMBL226267
CAS Number
182133-25-1
UNII
E569WG6E60
DrugBank ID
DB06249
TTD ID
D06LOQ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [2]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Plasma serine protease inhibitor (SERPINA5) OTTZXPGD IPSP_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Lilly.
2 Benzothiophene selective estrogen receptor modulators with modulated oxidative activity and receptor affinity. J Med Chem. 2007 May 31;50(11):2682-92.
3 The effect of the new SERM arzoxifene on growth and gene expression in MCF-7 breast cancer cells. Mol Cell Endocrinol. 2004 Apr 30;219(1-2):27-36. doi: 10.1016/j.mce.2004.02.003.