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]
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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
CAS Number: 91221-46-4
TTD ID: D0K8QD

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]

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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]
Metabotropic glutamate receptor 4 (GRM4)	OT5ID1DZ	GRM4_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]
Suppressor of cytokine signaling 3 (SOCS3)	OTY183WJ	SOCS3_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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.