Mubritinib

HCID 6444692

Substructure search Find similar structures

Basic information

CAS: 366017-09-6
Standard SMILES: FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Molecular formula: C25H23F3N4O2
Average molar mass: 468.5 g/mol
Monoisotopic mass: 468.17731064

Overview

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

Names & identifiers

Preferred name: Mubritinib
IUPAC: 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
English name: Mubritinib
Molecular formula: C25H23F3N4O2
Molecular weight: 468.47

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 66 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 34
Formal charge: 0
Complexity: 620

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 158 to · 158.0 to 162.0 °C
Boiling point: 620.9 · 620.9±65.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: 4 °C · Store at +4°C
solubility: 50 mg/mL · DMSO : 50 mg/mL (106.73 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
pka: 1.45 · 1.45±0.10(Predicted)
form: powder to crystal
color: 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
FDA UNII: 734 AZP9BR · V734AZP9BR
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H320-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2934.99 · 2934.99.4400
Storage Class: 11 · 11 - Combustible Solids