Mubritinib

CS-522 · TAK 165 · MUBRITINIB · TAK165 · TAK-165 · Mubritinib 99% · Mubritinib(TAK 165) · Mubritinib USP/EP/BP

Identifikatoren & physikalische Daten

CAS No.	366017-09-6
Summenformel	C25H23F3N4O2
Durchschnittliche Molmasse	468,5 g/mol
Monoisotopische Masse	468,17731064 g/mol
SMILES	FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey	ZTFBIUXIQYRUNT-MDWZMJQESA-N
PubChem CID	6444692
ChEMBL	CHEMBL1614707
ChEBI	CHEBI:233310
DTXSID	DTXSID501026014

XLogP	5,4
Polarare Oberfläche (TPSA)	66
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	8
Frei drehbare Bindungen	10
Schwere Atome	34
Formalladung	0
Komplexität	620
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
Schmelzpunkt	158.0 to 162.0 °C
Siedepunkt	620.9±65.0 °C(Predicted)
Dichte	1.25±0.1 g/cm3(Predicted)
Lagerbedingungen	Store at +4°C
Löslichkeit	DMSO : 50 mg/mL (106.73 mMNeed ultrasonic)H2O : < 0.1 mg/mL (insoluble)
pKa (Säurekonstante)	1.45±0.10(Predicted)
Aggregatzustand	powder to crystal
Farbe	White to Gray to Brown
InChI	InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
InChIKey	ZTFBIUXIQYRUNT-MDWZMJQESA-N
SMILES	N1(CCCCC2=CC=C(OCC3=COC(/C=C/C4=CC=C(C(F)(F)F)C=C4)=N3)C=C2)C=CN=N1

Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2934.99.4400
Lagerklasse	11 - Combustible Solids

Mubritinib is used in selective targeting of CTNNB1-, KRAS-or MYC-driven human cancer cell growth by combinations of existing drugs