Details of the Drug

General Information of Drug (ID: DMTMLXU)

Drug Name
4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenol
Synonyms
91221-46-4; 1,1-Bis(4-hydroxyphenyl)-2-phenylbut-1-ene; 1,1-Bis(4-hydroxyphenyl)-2-phenyl-1-butene; 4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenol; CHEMBL149791; 4,4'-(2-phenylbut-1-ene-1,1-diyl)diphenol; Tamoxifen bis-phenol; 1,1-Bhpe; Tamoxifenbisphenol; AC1L1YAG; SCHEMBL639225; CTK5G9076; DTXSID50238452; BPKSDMHGDYTXLI-UHFFFAOYSA-N; ZINC1849484; BDBM50121317; AKOS030254689; KB-09832; 4,4'-(2-Phenyl-1-butenylidene)bisphenol; B5114; FT-0663304; Phenol, 4,4'-(2-phenyl-1-butenylidene)bis-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 316.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H20O2
IUPAC Name
4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenol
Canonical SMILES
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C22H20O2/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(24)15-11-18/h3-15,23-24H,2H2,1H3
InChIKey
BPKSDMHGDYTXLI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
63059
ChEBI ID
CHEMBL149791
CAS Number
91221-46-4
TTD ID
D0K8QD
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Annexin A1 (ANXA1) OT5OFDJC ANXA1_HUMAN Gene/Protein Processing [2]
Caspase recruitment domain-containing protein 6 (CARD6) OTEI1PJ1 CARD6_HUMAN Gene/Protein Processing [2]
Metalloproteinase inhibitor 3 (TIMP3) OTDGQAD1 TIMP3_HUMAN Gene/Protein Processing [2]
Paired box protein Pax-7 (PAX7) OTDMQRPO PAX7_HUMAN Gene/Protein Processing [2]
Pleckstrin homology domain-containing family F member 1 (PLEKHF1) OT9OL16U PKHF1_HUMAN Gene/Protein Processing [2]
Protein lifeguard 2 (FAIM2) OT6QINVO LFG2_HUMAN Gene/Protein Processing [2]
Tumor necrosis factor ligand superfamily member 10 (TNFSF10) OT4PXBTA TNF10_HUMAN Gene/Protein Processing [2]
Tumor protein 63 (TP63) OT0WOOKQ P63_HUMAN Gene/Protein Processing [2]
Tyrosine-protein kinase Lck (LCK) OT883FG9 LCK_HUMAN Gene/Protein Processing [2]
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References

1 Investigations on estrogen receptor binding. The estrogenic, antiestrogenic, and cytotoxic properties of C2-alkyl-substituted 1,1-bis(4-hydroxyphen... J Med Chem. 2002 Nov 21;45(24):5358-64.
2 Molecular mechanism of action of bisphenol and bisphenol A mediated by oestrogen receptor alpha in growth and apoptosis of breast cancer cells. Br J Pharmacol. 2013 May;169(1):167-78.