Tìm theo
Batimastat
Các tên gọi khác (1) :
  • BB94
Thuốc điều trị ung thư
Thuốc Gốc
Small Molecule
CAS: 130370-60-4
CTHH: C23H31N3O4S2
PTK: 477.64
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H31N3O4S2
Phân tử khối
477.64
Monoisotopic mass
477.175597875
InChI
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChI Key
InChIKey=XFILPEOLDIKJHX-QYZOEREBSA-N
IUPAC Name
(2R,3S)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide
Traditional IUPAC Name
(2R,3S)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)[C@]([H])(CSC1=CC=CS1)C(=O)NO)C(=O)NC
Độ hòa tan
1.73e-03 g/l
logP
3.27
logS
-5.4
pKa (strongest acidic)
8.86
pKa (Strongest Basic)
-0.57
PSA
107.53 Å2
Refractivity
127.3 m3·mol-1
Polarizability
49.79 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Dược Lực Học : An anticancer drug that belongs to the family of drugs called angiogenesis inhibitors. Batimastat is a matrix metalloproteinase inhibitor.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03880
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5362422
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505727
KEGG Drug
http://www.genome.jp/dbget-bin/www_bget?drug:D03061
ChemSpider
http://www.chemspider.com/Chemical-Structure.4515033.html
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