Details of the Drug

General Information of Drug (ID: DMDPFTB)

Drug Name

V-101

Synonyms

TETRASUL; Tetradisul; Animert; 2227-13-6; Animert V-10; Animert V-10K; Animert V-101; Philips-duphar V-101; Caswell No. 213; Tetrasul [BSI:ISO]; UNII-BEO7JP5U0R; ENT 27,115; 2,4,4',5-Tetrachlorodiphenyl sulfide; 2,4,5,4'-Tetrachlorodiphenyl sulfide; 2,4,4',5-Tetrachlorodiphenyl sulphide; V-101; V 101; p-Chlorophenyl 2,4,5-trichlorophenyl sulfide; 4-Chlorophenyl 2,4,5-trichlorophenyl sulfide; Sulfide, p-chlorophenyl 2,4,5-trichlorophenyl; EINECS 218-761-4; BEO7JP5U0R; 3,4,6,4'-Tetrachlor-diphenylsulfid; EPA Pesticide Chemical Code

Indication

Disease Entry	ICD 11	Status	REF
Erythema	ME64.0	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

324

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C12H6Cl4S
IUPAC Name: 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene
Canonical SMILES: C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl
InChI: InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
InChIKey: QUWSDLYBOVGOCW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16685
ChEBI ID: CHEBI:82162
CAS Number: 2227-13-6
DrugBank ID: DB12838
TTD ID: D01BVI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2C (ADRA2C)	TT2NUT5	ADA2C_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Erythema

ICD Disease Classification

ME64.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor alpha-2C (ADRA2C)	DTT	ADRA2C	1.76E-01	-0.06	-0.28

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT01186068) Dose Response Study of Patients With Erythematous Rosacea. U.S. National Institutes of Health.
2	Rosacea: update on management and emerging therapies. Skin Therapy Lett. 2012 Dec;17(10):1-4.