Bevirimat Dimeglumine
基本情報
- CAS
823821-85-8- 標準SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO- InChIKey
TXIOIJSYWOLKNU-FLQODOFBSA-N- 分子式
- C50H90N2O16
- 平均分子量
- 975.3 g/mol
- 単同位体質量
- 974.62903479
概要
Bevirimat Dimeglumine is a dimeglumine formulation of bevirimat, a drug derived from a betulinic acid-like compound, first isolated from the Chinese herb Syzygium claviflorum, with activity against human immunodeficiency virus (HIV). Bevirimat acts by binding to the Gag capsid precursor protein and blocking its conversion to mature capsid protein by protease cleavage. It potently inhibits replication in both wild-type and drug-resistant (reverse transciptase or protease) HIV-1 isolates.
名称と識別子
- 優先名称
- Bevirimat Dimeglumine
- IUPAC
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
名称と別名
Bevirimat dimegluminePA-457 di-NMGDSB*2NMGPA-457NO6DDV91W1MBevirimat dimeglumine saltPA103001PA-103001-04823821-85-8RefChem:119576BIS(1-DEOXY-1-(METHYLAMINO)-D-GLUCITOL) 3BETA-(3-CARBOXYLATO-3-METHYLBUTANOYLOXY)LUP-20(29)-EN-28-OATELUP-20(29)-EN-28-OIC ACID, 3-(3-CARBOXY-3-METHYL-1-OXOBUTOXY)-, (3BETA)-, COMPD. WITH 1-DEOXY-1-(METHYLAMINO)-D-GLUCITOL (1:2)
名称をさらに表示
Bevirimat dimeglumine [USAN]UNII-O6DDV91W1MMPC-4326Bevirimat dimeglumine (USAN)DSBCHEMBL2218911SCHEMBL29373959BEVIRIMAT DIMEGLUMINE SALT [MI]
データベース識別子
- CAS
823821-85-8- PubChem CID
- 11400413
- ChEMBL
CHEMBL2218911- UNII
- O6DDV91W1M
物性
構造計算による物性
- 極性表面積
- 327 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 18
- 回転可能結合数
- 19
- 重原子数
- 68
- 形式電荷
- 0
- 複雑度
- 1,300
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