Tìm theo
Tolrestat
Thuốc Gốc
Small Molecule
CAS: 82964-04-3
ATC: A10XA01
CTHH: C16H14F3NO3S
PTK: 357.347
Tolrestat (INN) (AY-27773) is an aldose reductase inhibitor which was approved for the control of certain diabetic complications. While it was approved for marketed in several countries, it failed a Phase III trial in the U.S. due to toxicity and never received FDA approval. It was discontinued by Wyeth in 1997 because of the risk of severe liver toxicity and death. It was sold under the tradename Alredase. [Wikipedia]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H14F3NO3S
Phân tử khối
357.347
Monoisotopic mass
357.064648624
InChI
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
InChI Key
InChIKey=LUBHDINQXIHVLS-UHFFFAOYSA-N
IUPAC Name
2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid
Traditional IUPAC Name
tolrestat
SMILES
COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F
Độ hòa tan
7.60e-03 g/l
logP
3.35
logS
-4.7
pKa (strongest acidic)
3.95
pKa (Strongest Basic)
-3
PSA
49.77 Å2
Refractivity
87.89 m3·mol-1
Polarizability
32.08 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Độc Tính : Oral, mouse: LD50 = 300 mg/kg; Oral, rabbit: LD50 = 3200 mg/kg; Oral, rat: LD50 = 980 mg/kg.
Chỉ Định : For the pharmacological control of certain diabetic complications.
Dữ Kiện Thương Mại
Nhà Sản Xuất
  • Công ty : Wyeth
    Sản phẩm biệt dược : Alredase
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02383
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=53359
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508274
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C01621
KEGG Drug
http://www.genome.jp/dbget-bin/www_bget?drug:D02323
ChemSpider
http://www.chemspider.com/Chemical-Structure.48194.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=16314
Wikipedia
http://en.wikipedia.org/wiki/Tolrestat
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