Tìm theo
CI-1033
Thuốc Gốc
Small Molecule
CTHH: C24H25ClFN5O3
PTK: 485.938
CI-1033 is a pan-erbB tyrosine kinase inhibitor which work against esophageal squamous cell carcinoma in vitro and in vivo. CI-1033 treatment significantly affects tumour metabolism, proliferation and hypoxia as determined by PET.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H25ClFN5O3
Phân tử khối
485.938
Monoisotopic mass
485.162995603
InChI
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
InChI Key
InChIKey=OMZCMEYTWSXEPZ-UHFFFAOYSA-N
IUPAC Name
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide
Traditional IUPAC Name
canertinibumcanertinib
SMILES
FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1
Độ hòa tan
1.55e-02 g/l
logP
3.9
logS
-4.5
pKa (strongest acidic)
12.54
pKa (Strongest Basic)
6.87
PSA
88.61 Å2
Refractivity
130.55 m3·mol-1
Polarizability
50.36 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Cơ Chế Tác Dụng : CI-1033 is a pan-erbB tyrosine kinase inhibitor which work against esophageal squamous cell carcinoma in vitro and in vivo. CI-1033 treatment significantly affects tumour metabolism, proliferation and hypoxia as determined by PET. CI-1033 effectively inhibits the growth of esophageal squamous cell carcinoma which co-expresses both EGFR and HER2 with the inhibition of phosphorylation of both MAPK and AKT. Some studies suggest that CI-1033 holds significant clinical potential in esophageal cancer.
Chỉ Định : Investigated for use/treatment in breast cancer and lung cancer.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05424
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=156414
ChemSpider
http://www.chemspider.com/Chemical-Structure.137741.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4779
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