PD-153035

A -1517 · PD153035HCl · AG-1517 HCl · Zinc00600292 · PD 153035(AG-1517) · PD153035, 10 mM in DMSO · PD 153035 hydrochloride · PD153035

Identifikatoren & physikalische Daten

CAS No.	153436-54-5
Summenformel	C16H14BrN3O2
Durchschnittliche Molmasse	360,2 g/mol
Monoisotopische Masse	359,02693879 g/mol
SMILES	COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey	LSPANGZZENHZNJ-UHFFFAOYSA-N
PubChem CID	4705
ChEMBL	CHEMBL29197
ChEBI	CHEBI:91076
EC No.	802-811-2
DTXSID	DTXSID80165328

XLogP	4
Polarare Oberfläche (TPSA)	56,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	4
Schwere Atome	22
Formalladung	0
Komplexität	360
Schmelzpunkt	189-190 °C
Siedepunkt	472.1±45.0 °C(Predicted)
Dichte	1.499±0.06 g/cm3(Predicted)
Lagerbedingungen	Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit	Soluble in DMSO (up to 5 mg/ml).
Aggregatzustand	White to off-white solid.
pKa (Säurekonstante)	5.55±0.30(Predicted)
Farbe	White or off-white
Stabilität	Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 3 months.
InChI	1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
InChIKey	LSPANGZZENHZNJ-UHFFFAOYSA-N
SMILES	Brc1cc(ccc1)Nc2ncnc3c2cc(c(c3)OC)OC

GHS-Einstufung	DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 3 (100%)
Wassergefährdungsklasse (WGK)	WGK 1
Lagerklasse	11 - Combustible Solids

PD153035 is an inhibitor of EGFR, competitive with ATP. EGF Receptor: IC50 = 25 pM (Ki = 6 pM).