Details of the Drug

General Information of Drug (ID: DMJDW50)

Drug Name

4-(1,2-Diphenyl-but-1-enyl)-phenol

Synonyms

CHEMBL50995; 4-(1,2-Diphenyl-1-butenyl)phenol; Monophenoltamoxifen; 4-(1,2-Diphenyl-but-1-enyl)-phenol; 4-[(Z)-1,2-diphenylbut-1-enyl]phenol; AC1O4GB8; SCHEMBL5354173; BDBM50121319; ZINC29469549; 69967-80-2; LS-104581

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)

300.4

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C22H20O
IUPAC Name: 4-[(Z)-1,2-diphenylbut-1-enyl]phenol
Canonical SMILES: CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)O)/C3=CC=CC=C3
InChI: InChI=1S/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3/b22-21-
InChIKey: YJVFSITVRZYTHO-DQRAZIAOSA-N

Cross-matching ID

PubChem CID: 6366969
TTD ID: D0V7OK

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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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.