Details of the Drug

General Information of Drug (ID: DMQ0YB5)

Drug Name

Thiethylperazine

Synonyms

ETHYLTHIOPERAZINE; Theithylperazine; Thiethylperazinum; Thiethylpipezazine; Thioethylperazine; Tietilperazina; Torecan; Tietilperazina [DCIT]; Thiethylperazinum [INN-Latin]; Torecan (TN); Thiethylperazine (USAN/INN); Thiethylperazine [USAN:INN:BAN]; Norzine (*Dimaleate*); GS-95 (*Dimaleate*)

Indication

Disease Entry	ICD 11	Status	REF
Middle East Respiratory Syndrome (MERS)	1D64	Investigative	[1]

Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

399.6

Topological Polar Surface Area (xlogp)

5.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.831 micromolar/kg/day [2]

Chemical Identifiers

Formula: C22H29N3S2
IUPAC Name: 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
Canonical SMILES: CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C
InChI: InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5440
ChEBI ID: CHEBI:9544
CAS Number: 1420-55-9
DrugBank ID: DB00372
TTD ID: D0JL1M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HUMAN clathrin-mediated endocytosis (RME)	TTAIY2U	.	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 clinically developed drugs for treatment of Middle East respiratory syndrome coronavirus infection. Antimicrob Agents Chemother. 2014 Aug;58(8):4885-93.
2	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
3	Coronaviruses - drug discovery and therapeutic options. Nat Rev Drug Discov. 2016 May;15(5):327-47.
4	Therapeutic options for the 2019 novel coronavirus (2019-nCoV). Nat Rev Drug Discov. 2020 Mar;19(3):149-150.