Mubritinib

HCID 6444692CAS 366017-09-6

기본 정보

표준 SMILES: FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
분자식: C25H23F3N4O2
평균 분자량: 468.5 g/mol
단동위원소 질량: 468.17731064

개요

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

이름 및 식별자

우선 이름: Mubritinib
IUPAC: 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
영어명: Mubritinib
분자식: C25H23F3N4O2
분자량: 468.47

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5.4
극성 표면적: 66 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 8
회전 가능 결합 수: 10
무거운 원자 수: 34
형식 전하: 0
복잡도: 620

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 158 to · 158.0 to 162.0 °C
끓는 점: 620.9 · 620.9±65.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: 4 °C · Store at +4°C
용해도: 50 mg/mL · DMSO : 50 mg/mL (106.73 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
산도 계수 (pKa): 1.45 · 1.45±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 회색, 갈색까지
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