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Tapinarof

HCID 6439522
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TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
79338-84-4
Standard-SMILES
CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
InChIKey
ZISJNXNHJRQYJO-CMDGGOBGSA-N
Summenformel
C17H18O2
Durchschnittliche Molmasse
254,32 g/mol
Monoisotopische Masse
254,13067981

Überblick

Benvitimod is a stilbenoid.

Namen und Bezeichner

Bevorzugter Name
Tapinarof
IUPAC
5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol
Englischer Name
Tapinarof
Summenformel
C17H18O2
Molmasse
254.32

Namen und Synonyme

BenvitimodTapinarof79338-84-43,5-Dihydroxy-4-isopropylstilbeneVtamaWBI-1001GSK2894512GSK-28945123,5-dihydroxy-4-isopropyl-trans-stilbene5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol3,5-DH4ISWBI 1001
Weitere Namen anzeigen
WB-1001BennvitimodTapinarof (WBI 1001(E)-2-Isopropyl-5-styrylbenzene-1,3-diolBenvitimoBenvermod
(E)-2-(1-Methylethyl)-5-(2-phenylethenyl)-1,3-benzenediol84HW7D0V04DTXSID3010452621,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-, (E)-tapinarofum5-((E)-2-phenylethenyl)-2-propan-2-ylbenzene-1,3-diol2-(1-Methylethyl)-5-[(1E)-2-phenylethenyl]-1,3-benzenediol2-(1-METHYLETHYL)-5-((1E)-2-PHENYLETHENYL)-1,3-BENZENEDIOL

Datenbank-Bezeichner

CAS
79338-84-4
PubChem CID
6439522
DTXSID
DTXSID301045262
ChEMBL
CHEMBL259571
ChEBI
CHEBI:215747

Eigenschaften

Berechnete Struktureigenschaften

XLogP
4,6
Polarare Oberfläche (TPSA)
40,5 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
3
Schwere Atome
19
Formalladung
0
Komplexität
280

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15
Human Drugs · 3 Einträge

Breast Feeding; Lactation; Milk, Human; Dermatological Agents

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt
140 · 140 - 142°C
Siedepunkt
431.8 · 431.8±20.0 °C(Predicted)
Dichte
1.158 · 1.158
storage temp.
2 · 2-8°C
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)
pka
9.86 · 9.86±0.15(Predicted)
Aggregatzustand
Solid
Farbe
Pale Brown to Light Brown
InChI
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H361 (20%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesRepr. 2 (20%)

Toxikologische Informationen

Adverse EffectsAdverse Drug Reactions
Toxicity SummarySymptoms and Management of Overdose
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Sicherheitsdaten

wgk
WGK 3
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 2 Einträge

D - Dermatologicals

QD - Dermatologicals

Protein BindingHuman plasma protein binding of tapinarof is approximately 99% in vitro.
PharmacodynamicsThe pharmacodynamics of tapinarof are unknown.
Mechanism of Action · 1 Eintrag

Tapinarof is a therapeutic aryl hydrocarbon receptor-modulating agent (TAMA) that binds to and activates the aryl hydrocarbon receptor (AhR). AhR is a ligand-dependent transcription factor that regulates gene expression in a variety of cell types, including macrophages, T-cells, antigen-presenting cells, fibroblasts, and keratinocytes. Upon binding to its ligand, AhR heterodimerizes with AhR nuclear translocator (ARNT) to form a complex with a high affinity for DNA binding. The AhR-ligand/ARNT complex can then bind to the specific DNA recognition sites to transcribe AhR-responsive genes. Additionally, AhR also exerts its effect through other transcription factors such as the nuclear factor κB and nuclear factor erythroid 2-related factor 2 (Nrf2), a downstream product of AhR-induced transcription that has antioxidant properties. Dysregulation of AhR is one of the hallmarks of psoriasis, as psoriasis patients have a higher serum concentration of AhR compared to healthy individuals. Treatment of AhR ligands in vitro also results in a gene expression profile that is implicated in the pathogenesis of psoriasis. For instance, AhR activation causes the expansion and differentiation of Th17 and Th22, two major T cells responsible for releasing inflammatory cytokines IL-17 and IL-22.. Additionally, AhR activation also recruits persistent skin resident memory T cells, thus contributing to the chronicity of psoriasis. However, the specific binding of tapinarof to AhR modulates a unique set of genes that are dysregulated in psoriasis, distinctive from other AhR ligands. Further, tapinarof also induces barrier protein expression, such as filaggrin, hornerin, and involucrin, to restore the skin barrier and epidermal function and decrease oxidative stress. It is currently unknown why AhR ligands like tapinarof can reduce psoriatic inflammations in one setting but upregulate inflammatory genes in another setting. It is possible that the anti-inflammatory effect of tapinarof as an AhR agonist might be due to Nrf2. Although Nrf2 is a known downstream effector of AhR, not all AhR agonists activate this pathway. For instance, 2,3,7,8-tetrachlorodibenzo-p-dioxin, an AhR agonist, does not show any antioxidant activity after AhR activation. Therefore, it is hypothesized that the dual AhR/Nrf2 action of tapinarof is essential to the effect of tapinarof in treating psoriasis.

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Auf dieser SeiteGrundinformationenÜberblickNamen und BezeichnerEigenschaftenSicherheit und RegulatorischesChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
UNII
84HW7D0V04
EC Number
838-014-1
Nikkaji
J478.929F、J936.093J
InChIKey
ZISJNXNHJRQYJO-CMDGGOBGSA-N
SMILES
C1(O)=CC(/C=C/C2=CC=CC=C2)=CC(O)=C1C(C)C
Biological Half-LifeDue to the insufficient data about the elimination phase, the terminal half-life of tapinarof cannot be determined.
Metabolism/Metabolites · 1 Eintrag

Tapinarof is metabolized in the liver by multiple pathways including oxidation, glucuronidation, and sulfation in vitro.CYP1A2 and CYP3A4 appears to be the major enzyme involved in the hepatic metabolism of tapinarof, while CYP2C9, CYP2C19, and CYP2D6 play a minor role.

FDA Pharmacological Classification · 6 Einträge

84HW7D0V04

TAPINAROF

Established Pharmacologic Class [EPC] - Aryl Hydrocarbon Receptor Agonist

Mechanisms of Action [MoA] - Aryl Hydrocarbon Receptor Agonists

Tapinarof is an Aryl Hydrocarbon Receptor Agonist. The mechanism of action of tapinarof is as an Aryl Hydrocarbon Receptor Agonist.

TAPINAROF

MeSH Pharmacological ClassificationDrugs used to treat or prevent skin disorders or for the routine care of skin.
Absorption, Distribution and Excretion · 2 Einträge

No accumulation was observed with repeat topical application. Plasma concentration of tapinarof was below the quantifiable limits (BQL) of the assay (lower limit of quantification was 50 pg/mL) in 68% of the pharmacokinetic samples. On Day 1, mean ± SD values of Cmax and AUC0-last were 0.90 ± 1.4 ng/mL and 4.1 ± 6.3 ng.h/mL, respectively, following a mean daily dose of 5.23 g applied to a mean body surface area involvement of 27.2% (range 21 to 46%) in 21 subjects with moderate to severe plaque psoriasis. On Day 29, the mean ± SD Cmax and AUC0-last were 0.12 ± 0.15 ng/mL and 0.61 ± 0.65 ng.h/mL, respectively.

The Vss of tapinarof is estimated to be from 1270 to 1500 mL/kg.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

3,5-Dimethoxy-4-isopropyl-trans-stilbene

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