CAS 112522-64-2 Tacedinaline (HCID 2746)

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Grundinformationen

CAS: 112522-64-2
Standard-SMILES: CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Summenformel: C15H15N3O2
Durchschnittliche Molmasse: 269,3 g/mol
Monoisotopische Masse: 269,11642673

Überblick

Tacedinaline is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of acetamides, a member of benzamides and a substituted aniline. It is functionally related to a 1,2-phenylenediamine.

Namen und Bezeichner

Bevorzugter Name: Tacedinaline
IUPAC: 4-acetamido-N-(2-aminophenyl)benzamide
Englischer Name: Tacedinaline
Summenformel: C15H15N3O2
Molmasse: 269.3

Namen und Synonyme

Tacedinaline112522-64-2ci-9944-acetamido-N-(2-aminophenyl)benzamideCI 994Tacedinalina4-(Acetylamino)-N-(2-aminophenyl)benzamideN-acetyldinalineGoe 5549Goe-5549PD-123654PD 123654

Weitere Namen anzeigen

acetyldinalineCS-617Cl-994CI994, >=99%

C.I. 994UMF554N5FGN-(2-aminophenyl)-4-acetamidobenzamideCHEBI:90195DTXSID60150095tacedinalinumN-acetyl DinalineRefChem:890200

Datenbank-Bezeichner

CAS: 112522-64-2、58338-59-3
PubChem CID: 2746
DTXSID: DTXSID60150095
ChEMBL: CHEMBL235191
ChEBI: CHEBI:90195
UNII: UMF554N5FG
EC Number: 631-226-3
Nikkaji: J545.180I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 84,2 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 351

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LogP0.82

Physikochemische Eigenschaften

Schmelzpunkt: 216.1 °C · 216.1 °C
Siedepunkt: 450.6 · 450.6±30.0 °C(Predicted)
Dichte: 1.322 · 1.322±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: Soluble in DMSO
pka: 13.15 · 13.15±0.70(Predicted)
Aggregatzustand: powder
Farbe: off-white
Stabilität: 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 1 month.
InChI: 1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2924.29.7790
risk_code: 36
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Compounds that inhibit HISTONE DEACETYLASES. This class of drugs may influence gene expression by increasing the level of acetylated HISTONES in specific CHROMATIN domains.