Vatalanib dihydrochloride

HCID 22386467

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Grundinformationen

CAS: 212141-51-0
Standard-SMILES: Cl.Cl.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: AZUQEHCMDUSRLH-UHFFFAOYSA-N
Summenformel: C20H17Cl3N4
Durchschnittliche Molmasse: 419,7 g/mol
Monoisotopische Masse: 418,05187958

Überblick

Vatalanib dihydrochloride is a member of phthalazines.

Namen und Bezeichner

Bevorzugter Name: Vatalanib dihydrochloride
IUPAC: N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride
Englischer Name: Vatalanib Dihydrochloride
Summenformel: C20H17Cl3N4
Molmasse: 419.74

Namen und Synonyme

Vatalanib dihydrochloride212141-51-0DTXSID5049073DTXCID6028999RefChem:388334Vatalanib 2HClVatalanib (PTK787) 2HClN-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine dihydrochloridePTK/ZKVatalanib HClN-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine DihydrochlorideVatalanib (dihydrochloride)

Weitere Namen anzeigen

CS-465CGP-79787ZK-222584CGP-79787DCGP79787) 2HClVatalinib 2HClPTK787 dihydrochlorideVatalanib 2HCl (PTK787)

s1101AKOS005146306NCGC00181350-02AS-58428N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochlorideVatalanib?3AMG9AK8TJEC-000.2362

Datenbank-Bezeichner

CAS: 212141-51-0
PubChem CID: 22386467
DTXSID: DTXSID5049073
ChEMBL: CHEMBL2142861
ChEBI: CHEBI:228537
UNII: 3AMG9AK8TJ

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 50,7 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 27
Formalladung: 0
Komplexität: 407

Physikochemische Eigenschaften

Schmelzpunkt: 268 · 268-2700C
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Soluble in DMSO (up to 20 mg/ml with warming) or in Water (up to 100 mg/ml)
Aggregatzustand: solid
Farbe: White or off-white
Wasserlöslichkeit: 2 O: · H2O: 2mg/mL, clear
Stabilität: 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO or distilled water may be stored at -20°C for up to 3 months.
InChI: 1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H
InChIKey: AZUQEHCMDUSRLH-UHFFFAOYSA-N
SMILES: ClC(C=C1)=CC=C1NC2=NN=C(CC3=CC=NC=C3)C4=CC=CC=C42
CAS Datenbank: 212141 · 212141-51-0

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: WGK 3
hs_code: 29333990
risk_code: 36/37/38
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungVatalanib is an antagonist of the VEGF receptors, inhibiting the receptor tyrosine kinase activities of VEGFR1 (Flt1), VEGFR2 (KDR), and VEGFR3 (Flt4) with IC50 values of 77, 37, and 190 nM, respectively. It less potently inhibits PDGF and c-Kit (IC50 = 600 and 700 nM) and has no effect on a large panel of additional kinases. Vatalanib completely blocks retinal neovascularization in oxygen-induced ischemic retinopathy in mice, suggesting its use in diabetic retinopathy and other diseases featuring aberrant vascular development.

VerwendenVascular endothelial growth factor (VEGF) receptor tyrosine kinase inhibitor. Antineoplastic.