Details of the Drug

General Information of Drug (ID: DMKD6GA)

Drug Name

Toremifene

Synonyms

Farestone; Z-Toremifene; Toremifeno; Toremifenum; Toremifenum [Latin]; Toremifeno [Spanish]; FC-1157a; GTx 006; Toremifene [INN:BAN]; UNII-7NFE54O27T; GTx-006

Indication

Disease Entry	ICD 11	Status	REF
Coronavirus Disease 2019 (COVID-19)	1D6Y	Investigative	[1]

Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

406

Topological Polar Surface Area (xlogp)

7.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption: The drug is well absorbed [2]
Clearance: The clearance of drug is 5 L/h [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 5 days [4]
Metabolism: The drug is metabolized via the hepatic [2]
Vd: The volume of distribution (Vd) of drug is 580 L [3]

Chemical Identifiers

Formula: C26H28ClNO
IUPAC Name: 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
Canonical SMILES: CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\\C2=CC=CC=C2)/C3=CC=CC=C3
InChI: InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
InChIKey: XFCLJVABOIYOMF-QPLCGJKRSA-N

Cross-matching ID

PubChem CID: 3005573
ChEBI ID: CHEBI:9635
CAS Number: 89778-26-7
DrugBank ID: DB00539
TTD ID: D0GZ8Q
ACDINA ID: D00691

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
COVID-19 non-structural protein 14 (nsp14)	TTC2DS7	R1AB_SARS2	Inhibitor	[1]
COVID-19 spike glycoprotein (S)	TTZ3COY	SPIKE_SARS2	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Repurposing of FDA-Approved Toremifene to Treat COVID-19 by Blocking the Spike Glycoprotein and NSP14 of SARS-CoV-2. June 5, 2020.
2	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
3	An FDA phase I clinical trial of quinacrine sterilization (QS). Int J Gynaecol Obstet. 2003 Oct;83 Suppl 2:S45-9.
4	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5	Neutralizing Antibody LY-CoV555 for Outpatient Covid-19. Reply. N Engl J Med. 2021 Jan 14;384(2):189.
6	Therapeutic options for the 2019 novel coronavirus (2019-nCoV). Nat Rev Drug Discov. 2020 Mar;19(3):149-150.
7	REGN-COV2, a Neutralizing Antibody Cocktail, in Outpatients with Covid-19. N Engl J Med. 2021 Jan 21;384(3):238-251.
8	Clinical pipeline report, company report or official report of Lilly.
9	Prophylactic and therapeutic efficacy of mAb treatment against MERS-CoV in common marmosets. Antiviral Res. 2018 Aug;156:64-71.
10	Coronaviruses - drug discovery and therapeutic options. Nat Rev Drug Discov. 2016 May;15(5):327-47.