基本情報
- CAS
123123-68-2- 標準SMILES
O=C(NCCCNC(=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O- InChIKey
KSXQTGMWWMBCIP-VXMGFIRPSA-N- 分子式
- C27H50N2O70S16
- 平均分子量
- 2,035.7 g/mol
- 単同位体質量
- 2,033.5945617
概要
Aprosulate is a synthetic sulfated bis(lactobionic acid amide) derivative and heparin analogue with anticoagulant activity. Aprosulate is made up of two fully sulfated lactobionic acid moieties with a diamine spacer via two amide bonds. This agent inhibits thrombin by antagonizing heparin cofactor II (HCII) and thus prevents thrombin-induced platelet aggregation. It prolongs clotting time.
名称と識別子
- 優先名称
- Aprosulate
- IUPAC
- [(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfooxy-2-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]ethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
名称と別名
AprosulateX94B38CQOM123123-68-2N,N'-Trimethylenebis(actobionamide) hexadecakis sulfate (ester)N,N'-Trimethylenebis(actobionamide) hexadecakis sulphate (ester)DTXSID80153866LW-10082RefChem:113554DTXCID3076357D-Gluconamide, N,N'-1,3-propanediylbis(4-O-(2,3,4,6-tetra-O-sulfo-beta-D-galactopyranosyl))-, 2,2',3,3',5,5',6,6'-octakis(hydrogen sulfate), hexadecasodium saltUNII-X94B38CQOM[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
名称をさらに表示
SCHEMBL9323945CHEMBL2110864Q27293705[(Propane-1,3-diyl)bis(azanediyl)-(2R,3R,4S,5R)-6-oxo-3-({(2S,3R,4S,5S,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl}oxy)hexane-6,1,2,4,5-pentayl] octakis(hydrogen sulfate)
物性
構造計算による物性
- XLogP
- -17.5
- 極性表面積
- 1,250 Ų
- 水素結合供与体数
- 18
- 水素結合受容体数
- 70
- 回転可能結合数
- 52
- 重原子数
- 115
- 形式電荷
- 0
- 複雑度
- 4,940
化学と産業
薬理情報
MeSH Pharmacological Classification
Agents that prevent BLOOD CLOTTING.
Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN.
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