Details of the Drug

General Information of Drug (ID: DMS0HV6)

Drug Name

4-[2,2-bis(4-hydroxyphenyl)-1-methylvinyl]phenol

Synonyms

Ici-3188; 1,1,2-Tris(4-hydroxyphenyl)prop-1-ene; 68373-13-7; 4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenol; Phenol, 4,4',4''-(1-methyl-1-ethenyl-2-ylidene)tris-; Ici 3188; AC1MJ4DX; CHEMBL38103; CTK2F3093; DTXSID20218504; AKOS030547870

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)

318.4

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H18O3
IUPAC Name: 4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenol
Canonical SMILES: CC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI: InChI=1S/C21H18O3/c1-14(15-2-8-18(22)9-3-15)21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h2-13,22-24H,1H3
InChIKey: FFGNPMKMQDXQJJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3085373
CAS Number: 68373-13-7
TTD ID: D03EOD

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antiestrogenically active 1,1,2-tris(4-hydroxyphenyl)alkenes without basic side chain: synthesis and biological activity. J Med Chem. 2003 Apr 10;46(8):1484-91.