Details of the Drug

General Information of Drug (ID: DMUHG0F)

Drug Name
LY-117018
Synonyms
LY-117018; Lilly 117018; LY 117018; 63676-25-5; CHEBI:90187; LY 139478; [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methanone; 6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl 4-(2-(1-pyrrolidinyl)ethoxy) phenyl ketone; Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-; PHENETHIPYLONE; 6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-pyrrolidinyl)ethoxy] phenyl ketone; LY117018; AC1L2XRN; AC1Q5D9H; CHEMBL10030
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 459.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H25NO4S
IUPAC Name
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Canonical SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2
InChIKey
JLERVPBPJHKRBJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
104946
ChEBI ID
CHEBI:90187
CAS Number
63676-25-5
TTD ID
D0SM0J

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 [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Estrogen receptor (ESR1) OTKLU61J ESR1_HUMAN Protein Interaction/Cellular Processes [2]
RAC-alpha serine/threonine-protein kinase (AKT1) OT8H2YY7 AKT1_HUMAN Post-Translational Modifications [3]
Tyrosine-protein phosphatase non-receptor type 13 (PTPN13) OTESFZSO PTN13_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Estrogen receptor (ESR) DTT ESR1 9.80E-01 -0.11 -0.2
Estrogen receptor beta (ESR2) DTT ESR2 2.09E-01 -0.06 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationship of antiestrogens. Phenolic analogues of 2,3-diaryl-2H-1-benzopyrans. J Med Chem. 1990 Dec;33(12):3222-9.
2 Estrogen receptor activation via activation function 2 predicts agonism of xenoestrogens in normal and neoplastic cells of the uterine myometrium. Cancer Res. 1999 Jul 1;59(13):3090-9.
3 Anti-growth factor activities of benzothiophenes in human breast cancer cells. J Steroid Biochem Mol Biol. 2005 Apr;94(5):451-60. doi: 10.1016/j.jsbmb.2004.12.043. Epub 2005 Mar 28.