Tìm theo
Allosamidin
Các tên gọi khác (2) :
  • Allosamidine
  • NAA-(1-4)NAA-(1-4)AMI
enzyme inhibitors, insecticides
Thuốc Gốc
Small Molecule
CAS: 103782-08-7
CTHH: C25H42N4O14
PTK: 622.6194
Allosamidin exhibits extremely potent inhibitory activity against chitinases from a number of sources, particularly from Candida albicans, and can be utilized as potent antifungal agent.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H42N4O14
Phân tử khối
622.6194
Monoisotopic mass
622.269752072
InChI
InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
InChI Key
InChIKey=MDWNFWDBQGOKNZ-XYUDZHFQSA-N
IUPAC Name
N-[(2R,3R,4S,5S,6R)-2-{[(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional IUPAC Name
allosamidin
SMILES
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1
Độ hòa tan
3.94e+01 g/l
logP
-5.8
logS
-1.2
pKa (strongest acidic)
11.81
pKa (Strongest Basic)
6.81
PSA
261.56 Å2
Refractivity
138.71 m3·mol-1
Polarizability
60.6 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
16
H Bond Donor Count
9
Physiological Charge
1
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04628
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=119339
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506500
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C05346
ChemSpider
http://www.chemspider.com/Chemical-Structure.10670675.html
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