ムブリチニブ

Mubritinib

HCID 6444692CAS 366017-09-6

基本情報

標準SMILES: FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
分子式: C25H23F3N4O2
平均分子量: 468.5 g/mol
単同位体質量: 468.17731064

概要

Mubritinib has been used in trials studying the treatment of Lung Neoplasm, Renal Neoplasm, Breast Neoplasm, Ovarian Neoplasm, and Pancreatic Neoplasm.

名称と識別子

優先名称: Mubritinib
IUPAC: 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
現地名: ムブリチニブ
英語名: Mubritinib
分子式: C25H23F3N4O2
分子量: 468.47

名称と別名

Mubritinib366017-09-6TAK 165TAK-165V734AZP9BRDTXSID5010260141-(4-(4-((2-((E)-2-(4-(Trifluoromethyl)phenyl)ethenyl)oxazol-4-yl)methoxy)phenyl)butyl)-1H-1,2,3-triazole1H-1,2,3-triazole, 1-(4-(4-((2-((1E)-2-(4-(trifluoromethyl)phenyl)ethenyl)-4-oxazolyl)methoxy)phenyl)butyl)-mubritinibum1-(4-(4-((2-((E)-2-(4-(trifluoromethyl)phenyl)ethenyl)-1,3-oxazol-4-yl)methoxy)phenyl)butyl)-1H-1,2,3-triazole1-(4-(4-((2-((E)-2-(4-(trifluoromethyl)phenyl)ethenyl)-1,3-oxazol-4-yl)methoxy)phenyl)butyl)triazole1-(4-{4-[(2-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}-1,3-oxazol-4-yl)methoxy]phenyl}butyl)-1H-1,2,3-triazole

名称をさらに表示

ムブリチニブ(E)-4-[[4-[4-(1H-1,2,3-トリアゾール-1-イル)ブチル]フェノキシ]メチル]-2-[4-(トリフルオロメチル)スチリル]オキサゾールムブリチニブ, FREE BASE1-{4-[4-({2-[(1E)-2-[4-(トリフルオロメチル)フェニル]エテニル]-1,3-オキサゾール-4-イル}メトキシ)フェニル]ブチル}-1H-1,2,3-トリアゾール1-[4-[4-[[2-[(1E)-2-[4-(トリフルオロメチル)フェニル]エテニル]4-オキサゾリル]メトキシ]フェニル]ブチル]-1H-1,2,3-トリアゾールCS-522TAK165Mubritinib 99%Mubritinib(TAK 165)Mubritinib USP/EP/BPMubritinib, 10 mM in DMSO(E)-1-(4-(4-((2-(4-(trifluoromethyl)styryl)oxazol-4-yl)methoxy)phenyl)butyl)-1H-1,2,3-triazole

1-[4-[4-[[2-[(E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1H-1,2,3-triazole1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole1-[4-[4-[[2-[(E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]oxazol-4-yl]methoxy]phenyl]butyl]-1H-1,2,3-triazoleRefChem:926202DTXCID20910955Mubritinib (TAK 165)(E)-4-((4-(4-(1H-1,2,3-triazol-1-yl)butyl)phenoxy)methyl)-2-(4-(trifluoromethyl)styryl)oxazoleMFCD09954135

データベース識別子

CAS: 366017-09-6
PubChem CID: 6444692
DTXSID: DTXSID501026014
ChEMBL: CHEMBL1614707
ChEBI: CHEBI:233310
UNII: V734AZP9BR
Nikkaji: J2.023.279J

物性

構造計算による物性

XLogP: 5.4
極性表面積: 66 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 10
重原子数: 34
形式電荷: 0
複雑度: 620

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 158 to · 158.0 to 162.0 °C
沸点: 620.9 · 620.9±65.0 °C(Predicted)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: 4 °C · Store at +4°C
溶解性: 50 mg/mL · DMSO : 50 mg/mL (106.73 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
酸解離定数(Pka): 1.45 · 1.45±0.10(Predicted)
外見: powder to crystal
色: 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